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

C31H30FN3O2 — CID 1024219

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

(4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1024219) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1024219
• Molecular Formula: C31H30FN3O2
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.23
• IUPAC Name: (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C31H30FN3O2/c1-19-28(31(37)34-24-11-7-10-23(32)18-24)29(21-12-14-25(15-13-21)35(2)3)30-26(33-19)16-22(17-27(30)36)20-8-5-4-6-9-20/h4-15,18,22,29,33H,16-17H2,1-3H3,(H,34,37)/t22-,29-/m0/s1
• InChIKey: PKKHMCPDQSLQQU-ZTOMLWHTSA-N
• XLogP: 5.89
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1024219) is (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is PKKHMCPDQSLQQU-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-19-28(31(37)34-24-11-7-10-23(32)18-24)29(21-12-14-25(15-13-21)35(2)3)30-26(33-19)16-22(17-27(30)36)20-8-5-4-6-9-20/h4-15,18,22,29,33H,16-17H2,1-3H3,(H,34,37)/t22-,29-/m0/s1.

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

(4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[4-(dimethylamino)phenyl]-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1024219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).