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

C31H29FN2O4 — CID 23804110

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

4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23804110) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 23804110
• Molecular Formula: C31H29FN2O4
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1cccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)c1OC
• InChI: InChI=1S/C31H29FN2O4/c1-18-27(31(36)34-22-12-7-11-21(32)17-22)28(23-13-8-14-26(37-2)30(23)38-3)29-24(33-18)15-20(16-25(29)35)19-9-5-4-6-10-19/h4-14,17,20,28,33H,15-16H2,1-3H3,(H,34,36)
• InChIKey: PKXXQKHNJQWWOH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23804110) is 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1cccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)c1OC.

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

The InChIKey is PKXXQKHNJQWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-18-27(31(36)34-22-12-7-11-21(32)17-22)28(23-13-8-14-26(37-2)30(23)38-3)29-24(33-18)15-20(16-25(29)35)19-9-5-4-6-10-19/h4-14,17,20,28,33H,15-16H2,1-3H3,(H,34,36).

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

4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23804110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).