(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C32H30ClFN2O5 — CID 92907154

About (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92907154) has the molecular formula C32H30ClFN2O5 and a molecular weight of 577.05 g/mol. Its IUPAC name is (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92907154
• Molecular Formula: C32H30ClFN2O5
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.18
• IUPAC Name: (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C32H30ClFN2O5/c1-17-28(32(38)36-20-9-11-21(39-2)12-10-20)31(29-22(33)6-5-7-23(29)34)30-24(35-17)14-19(15-25(30)37)18-8-13-26(40-3)27(16-18)41-4/h5-13,16,19,31,35H,14-15H2,1-4H3,(H,36,38)/t19-,31+/m1/s1
• InChIKey: DLRHQWKURYRFLM-KKIUXKEOSA-N
• XLogP: 6.51
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92907154) is (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2c(F)cccc2Cl)cc1.

What is the InChIKey of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is DLRHQWKURYRFLM-KKIUXKEOSA-N. The full InChI is InChI=1S/C32H30ClFN2O5/c1-17-28(32(38)36-20-9-11-21(39-2)12-10-20)31(29-22(33)6-5-7-23(29)34)30-24(35-17)14-19(15-25(30)37)18-8-13-26(40-3)27(16-18)41-4/h5-13,16,19,31,35H,14-15H2,1-4H3,(H,36,38)/t19-,31+/m1/s1.

What are the key properties of (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 577.05 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92907154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).