(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C23H21F2NO4 — CID 40645428

IUPAC(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C23H21F2NO4/c1-29-20-6-3-12(9-21(20)30-2)13-7-18-23(19(27)8-13)16(11-22(28)26-18)15-5-4-14(24)10-17(15)25/h3-6,9-10,13,16H,7-8,11H2,1-2H3,(H,26,28)/t13-,16+/m0/s1
InChIKeyTWJJRTIQLIZXQG-XJKSGUPXSA-N
MW413.42 g/mol
LogP3.99
Rot. Bonds4

About (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 40645428) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID40645428
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C23H21F2NO4/c1-29-20-6-3-12(9-21(20)30-2)13-7-18-23(19(27)8-13)16(11-22(28)26-18)15-5-4-14(24)10-17(15)25/h3-6,9-10,13,16H,7-8,11H2,1-2H3,(H,26,28)/t13-,16+/m0/s1
InChIKeyTWJJRTIQLIZXQG-XJKSGUPXSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17122375
(4R,7R)-4-(2,4-difluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645421
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123599
4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060584

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 40645428) is (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC.
What is the InChIKey of (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is TWJJRTIQLIZXQG-XJKSGUPXSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-29-20-6-3-12(9-21(20)30-2)13-7-18-23(19(27)8-13)16(11-22(28)26-18)15-5-4-14(24)10-17(15)25/h3-6,9-10,13,16H,7-8,11H2,1-2H3,(H,26,28)/t13-,16+/m0/s1.
What are the key properties of (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 413.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 40645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).