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

C32H31FN2O4 — CID 28925188

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

(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 28925188) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 28925188
• Molecular Formula: C32H31FN2O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.23
• IUPAC Name: (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2F)cc1OC
• InChI: InChI=1S/C32H31FN2O4/c1-18-9-5-8-12-24(18)35-32(37)29-19(2)34-25-15-21(20-13-14-27(38-3)28(17-20)39-4)16-26(36)31(25)30(29)22-10-6-7-11-23(22)33/h5-14,17,21,30,34H,15-16H2,1-4H3,(H,35,37)/t21-,30-/m0/s1
• InChIKey: FAKOAUJQYDRUKZ-JRPXNJEYSA-N
• XLogP: 6.15
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 28925188) is (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2F)cc1OC.

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

The InChIKey is FAKOAUJQYDRUKZ-JRPXNJEYSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-18-9-5-8-12-24(18)35-32(37)29-19(2)34-25-15-21(20-13-14-27(38-3)28(17-20)39-4)16-26(36)31(25)30(29)22-10-6-7-11-23(22)33/h5-14,17,21,30,34H,15-16H2,1-4H3,(H,35,37)/t21-,30-/m0/s1.

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

(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 28925188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).