3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C37H39F2N3O6 — CID 78427008

About 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 78427008) has the molecular formula C37H39F2N3O6 and a molecular weight of 659.73 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 78427008
• Molecular Formula: C37H39F2N3O6
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.28
• IUPAC Name: 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)cn(C3CC3)c12
• InChI: InChI=1S/C37H39F2N3O6/c1-22-20-41(15-14-40-22)33-31(39)19-28-32(35(33)46-3)42(26-11-12-26)21-29(34(28)43)37(45)48-17-7-16-47-36(44)23(2)25-10-13-27(30(38)18-25)24-8-5-4-6-9-24/h4-6,8-10,13,18-19,21-23,26,40H,7,11-12,14-17,20H2,1-3H3
• InChIKey: YZOXWLUVQVWCOD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 78427008) is 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)cn(C3CC3)c12.

What is the InChIKey of 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is YZOXWLUVQVWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N3O6/c1-22-20-41(15-14-40-22)33-31(39)19-28-32(35(33)46-3)42(26-11-12-26)21-29(34(28)43)37(45)48-17-7-16-47-36(44)23(2)25-10-13-27(30(38)18-25)24-8-5-4-6-9-24/h4-6,8-10,13,18-19,21-23,26,40H,7,11-12,14-17,20H2,1-3H3.

What are the key properties of 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 659.73 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 78427008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).