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

C25H23FN6O5 — CID 127026598

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H23FN6O5/c26-18-10-16-21(31(14-1-2-14)12-17(24(16)33)25(34)35)11-22(18)30-7-5-29(6-8-30)13-23-27-19-4-3-15(32(36)37)9-20(19)28-23/h3-4,9-12,14H,1-2,5-8,13H2,(H,27,28)(H,34,35)
InChIKeyKUPQUXYPGRNOSJ-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.28
Rot. Bonds6

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

1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 127026598) has the molecular formula C25H23FN6O5 and a molecular weight of 506.49 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID127026598
Molecular FormulaC25H23FN6O5
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H23FN6O5/c26-18-10-16-21(31(14-1-2-14)12-17(24(16)33)25(34)35)11-22(18)30-7-5-29(6-8-30)13-23-27-19-4-3-15(32(36)37)9-20(19)28-23/h3-4,9-12,14H,1-2,5-8,13H2,(H,27,28)(H,34,35)
InChIKeyKUPQUXYPGRNOSJ-UHFFFAOYSA-N
XLogP3.28
TPSA137.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 127026598) is 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KUPQUXYPGRNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O5/c26-18-10-16-21(31(14-1-2-14)12-17(24(16)33)25(34)35)11-22(18)30-7-5-29(6-8-30)13-23-27-19-4-3-15(32(36)37)9-20(19)28-23/h3-4,9-12,14H,1-2,5-8,13H2,(H,27,28)(H,34,35).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 506.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(6-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).