Responsive image

Common name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one

IUPAC name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one

SMILES

FC1=CC(C(=O)C=C1)C=NCCC

Common name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one

IUPAC name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one

SMILES

FC1=CC(C(=O)C=C1)C=NCCC

INCHI

InChI=1S/C10H12FNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h3-4,6-8H,2,5H2,1H3/b12-7+

FORMULA

C10H12FNO

Responsive image

Common name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one

IUPAC name

(6R)-4-fluoro-6-[(E)-propyliminomethyl]cyclohexa-2,4-dien-1-one





Molecular weight

181.207

clogP

2.691

clogS

-2.057

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

29.43

Number of Rings

1

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00699 Progabide Responsive image Antiparkinson Agents; Anticonvulsants; Antidepressive Agents; GABA Agonists; Antidyskinetics; Nervous System; Antiepileptics; Fatty Acid Derivatives; Indicated for the treatment of epilepsy.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2yke_ligand_1_0.mol2 2yke 0.504854 -8.21 N(=C\1/[C@@H]2C=CC=CC2=C2[C@@H]1C=CC=C2)/C=O 16
2pog_ligand_frag_1.mol2 2pog 0.47619 -6.54 C1=CCC(=O)C=C1 7
1k03_ligand_frag_0.mol2 1k03 0.444444 -6.60 C(=O)C1=CCC(=O)C=C1 9
3fc8_ligand_2_3.mol2 3fc8 0.443478 -6.67 C(=O)(NC)[C@H]1C=CC=C(C1=O)I 12
1ajp_ligand_frag_1.mol2 1ajp 0.430108 -6.45 C1C(=O)C=CC(=C1)O 8
1nms_ligand_frag_7.mol2 1nms 0.415842 -6.26 C1=CCC(=O)C(=C1)C(=O)O 10
100 , 11