1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid

C35H31FN4O6 — CID 24777863

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 24777863) has the molecular formula C35H31FN4O6 and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 24777863
• Molecular Formula: C35H31FN4O6
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/OCc4ccccc4)c4cc5ccccc5oc4=O)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C35H31FN4O6/c36-28-17-26-30(40(24-10-11-24)19-27(33(26)41)34(42)43)18-31(28)39-14-12-38(13-15-39)20-29(37-45-21-22-6-2-1-3-7-22)25-16-23-8-4-5-9-32(23)46-35(25)44/h1-9,16-19,24H,10-15,20-21H2,(H,42,43)/b37-29-
• InChIKey: MJBWMWTWERYCKZ-GPFIVKHLSA-N
• XLogP: 5.02
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 24777863) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/OCc4ccccc4)c4cc5ccccc5oc4=O)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is MJBWMWTWERYCKZ-GPFIVKHLSA-N. The full InChI is InChI=1S/C35H31FN4O6/c36-28-17-26-30(40(24-10-11-24)19-27(33(26)41)34(42)43)18-31(28)39-14-12-38(13-15-39)20-29(37-45-21-22-6-2-1-3-7-22)25-16-23-8-4-5-9-32(23)46-35(25)44/h1-9,16-19,24H,10-15,20-21H2,(H,42,43)/b37-29-.

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 622.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 24777863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).