Responsive image

Common name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone

IUPAC name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone

SMILES

O1C(COc2c1cccc2)C(=O)N3CCNCC3

Common name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone

IUPAC name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone

SMILES

O1C(COc2c1cccc2)C(=O)N3CCNCC3

INCHI

InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/t12-/m1/s1

FORMULA

C13H16N2O3

Responsive image

Common name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone

IUPAC name

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone





Molecular weight

248.278

clogP

1.198

clogS

-2.045

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

50.8

Number of Rings

3

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00455 Doxazosin Responsive image Antihypertensive Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Cardiovascular System; Antiadrenergic Agents, Peripherally Acting; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); For treatment and management of mild to moderate hypertension and urinary obstruction symptoms caused by BPH.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4yv0_ligand_1_1.mol2 4yv0 0.847826 -7.48 C(=O)(NC)[C@@H]1COc2c(cccc2)O1 14
5alg_ligand_2_8.mol2 5alg 0.71875 -7.04 C([C@H]1COc2c(cccc2)O1)NC=O 14
4yv0_ligand.mol2 4yv0 0.702703 -9.07 c1ccc(cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C 21
4de5_ligand.mol2 4de5 0.614583 -7.13 O=C(O)[C@H]1Oc2ccccc2OC1 14
4g5f_ligand.mol2 4g5f 0.614583 -7.12 O=C(O)[C@H]1Oc2ccccc2OC1 14
1tft_ligand_3_39.mol2 1tft 0.524752 -6.16 O(c1ccccc1)[C@@H]1CN(CC1)C(=O)C 15
5alg_ligand_1_2.mol2 5alg 0.51087 -7.00 C[C@H]1COc2c(cccc2)O1 11
1tft_ligand_2_21.mol2 1tft 0.5 -5.97 O(c1ccccc1)[C@@H]1CN(CC1)C=O 14
5alm_ligand_3_5.mol2 5alm 0.489583 -7.55 C[N@@H+]1CC[C@@](C1)(C)Oc1ccccc1 14
5alm_ligand_2_2.mol2 5alm 0.489583 -7.53 C1C[NH2+]C[C@]1(C)Oc1ccccc1 13
100 , 11