8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H30ClF3N6O4 — CID 11621623

About 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11621623) has the molecular formula C32H30ClF3N6O4 and a molecular weight of 655.08 g/mol. Its IUPAC name is 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11621623
• Molecular Formula: C32H30ClF3N6O4
• Molecular Weight: 655.08 g/mol
• Exact Mass: 654.20
• IUPAC Name: 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCN(CC)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ncccc5C#N)CC4)c(OC(F)(F)Cl)c32)cc1
• InChI: InChI=1S/C32H30ClF3N6O4/c1-3-39(4-2)18-20-7-9-22(10-8-20)42-19-24(31(44)45)28(43)23-16-25(34)27(29(26(23)42)46-32(33,35)36)40-12-14-41(15-13-40)30-21(17-37)6-5-11-38-30/h5-11,16,19H,3-4,12-15,18H2,1-2H3,(H,44,45)
• InChIKey: LFPUKEMTIMFURH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11621623) is 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(CC)Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ncccc5C#N)CC4)c(OC(F)(F)Cl)c32)cc1.

What is the InChIKey of 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LFPUKEMTIMFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6O4/c1-3-39(4-2)18-20-7-9-22(10-8-20)42-19-24(31(44)45)28(43)23-16-25(34)27(29(26(23)42)46-32(33,35)36)40-12-14-41(15-13-40)30-21(17-37)6-5-11-38-30/h5-11,16,19H,3-4,12-15,18H2,1-2H3,(H,44,45).

What are the key properties of 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 655.08 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[chloro(difluoro)methoxy]-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11621623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).