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

C30H27FN2O3 — CID 92848632

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

(4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848632) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92848632
• Molecular Formula: C30H27FN2O3
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.20
• IUPAC Name: (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C30H27FN2O3/c1-18-27(30(35)33-22-14-12-21(31)13-15-22)28(23-10-6-7-11-26(23)36-2)29-24(32-18)16-20(17-25(29)34)19-8-4-3-5-9-19/h3-15,20,28,32H,16-17H2,1-2H3,(H,33,35)/t20-,28+/m0/s1
• InChIKey: NPCIEHZMDIKUAQ-WTYVLRPYSA-N
• XLogP: 5.83
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848632) is (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2.

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

The InChIKey is NPCIEHZMDIKUAQ-WTYVLRPYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-18-27(30(35)33-22-14-12-21(31)13-15-22)28(23-10-6-7-11-26(23)36-2)29-24(32-18)16-20(17-25(29)34)19-8-4-3-5-9-19/h3-15,20,28,32H,16-17H2,1-2H3,(H,33,35)/t20-,28+/m0/s1.

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

(4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).