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

C30H27FN2O4 — CID 2901931

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

N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 2901931) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 2901931
• Molecular Formula: C30H27FN2O4
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)ccc1O
• InChI: InChI=1S/C30H27FN2O4/c1-17-27(30(36)33-22-10-6-9-21(31)16-22)28(19-11-12-24(34)26(15-19)37-2)29-23(32-17)13-20(14-25(29)35)18-7-4-3-5-8-18/h3-12,15-16,20,28,32,34H,13-14H2,1-2H3,(H,33,36)
• InChIKey: XLVGVSVMSMGJRS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 2901931) is N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1cc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)ccc1O.

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

The InChIKey is XLVGVSVMSMGJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-17-27(30(36)33-22-10-6-9-21(31)16-22)28(19-11-12-24(34)26(15-19)37-2)29-23(32-17)13-20(14-25(29)35)18-7-4-3-5-8-18/h3-12,15-16,20,28,32,34H,13-14H2,1-2H3,(H,33,36).

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

N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 2901931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).