1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C37H31FN6O4 — CID 170925146

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 170925146) has the molecular formula C37H31FN6O4 and a molecular weight of 642.69 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 170925146
• Molecular Formula: C37H31FN6O4
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.24
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)C(=Cc5ccc6ccccc6n5)N=C4c4ccccc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C37H31FN6O4/c38-29-19-27-32(43(26-12-13-26)21-28(34(27)45)37(47)48)20-33(29)42-16-14-41(15-17-42)22-44-35(24-7-2-1-3-8-24)40-31(36(44)46)18-25-11-10-23-6-4-5-9-30(23)39-25/h1-11,18-21,26H,12-17,22H2,(H,47,48)
• InChIKey: RLUSXBZOKAWRNV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 170925146) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)C(=Cc5ccc6ccccc6n5)N=C4c4ccccc4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is RLUSXBZOKAWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN6O4/c38-29-19-27-32(43(26-12-13-26)21-28(34(27)45)37(47)48)20-33(29)42-16-14-41(15-17-42)22-44-35(24-7-2-1-3-8-24)40-31(36(44)46)18-25-11-10-23-6-4-5-9-30(23)39-25/h1-11,18-21,26H,12-17,22H2,(H,47,48).

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 642.69 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[5-oxo-2-phenyl-4-(quinolin-2-ylmethylidene)imidazol-1-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 170925146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).