1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C32H29F2N5O3 — CID 127026923

About 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 127026923) has the molecular formula C32H29F2N5O3 and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 127026923
• Molecular Formula: C32H29F2N5O3
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C32H29F2N5O3/c33-21-5-3-4-20(14-21)17-39-27-7-2-1-6-26(27)35-30(39)19-36-10-12-37(13-11-36)29-16-28-23(15-25(29)34)31(40)24(32(41)42)18-38(28)22-8-9-22/h1-7,14-16,18,22H,8-13,17,19H2,(H,41,42)
• InChIKey: NFRVEINPRDLZRC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 127026923) is 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NFRVEINPRDLZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O3/c33-21-5-3-4-20(14-21)17-39-27-7-2-1-6-26(27)35-30(39)19-36-10-12-37(13-11-36)29-16-28-23(15-25(29)34)31(40)24(32(41)42)18-38(28)22-8-9-22/h1-7,14-16,18,22H,8-13,17,19H2,(H,41,42).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127026923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).