8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C32H31ClF4N4O4 — CID 11498333

About 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 11498333) has the molecular formula C32H31ClF4N4O4 and a molecular weight of 647.07 g/mol. Its IUPAC name is 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11498333
• Molecular Formula: C32H31ClF4N4O4
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.20
• IUPAC Name: 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCN(CC)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(OC(F)(F)Cl)c32)cc1
• InChI: InChI=1S/C32H31ClF4N4O4/c1-3-38(4-2)18-20-5-9-23(10-6-20)41-19-25(31(43)44)29(42)24-17-26(35)28(30(27(24)41)45-32(33,36)37)40-15-13-39(14-16-40)22-11-7-21(34)8-12-22/h5-12,17,19H,3-4,13-16,18H2,1-2H3,(H,43,44)
• InChIKey: MJFMTNIRJGYAQZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 11498333) is 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCN(CC)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(OC(F)(F)Cl)c32)cc1.

What is the InChIKey of 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MJFMTNIRJGYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4N4O4/c1-3-38(4-2)18-20-5-9-23(10-6-20)41-19-25(31(43)44)29(42)24-17-26(35)28(30(27(24)41)45-32(33,36)37)40-15-13-39(14-16-40)22-11-7-21(34)8-12-22/h5-12,17,19H,3-4,13-16,18H2,1-2H3,(H,43,44).

What are the key properties of 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 647.07 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11498333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).