1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C30H29FN6O6 — CID 71030172

About 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 71030172) has the molecular formula C30H29FN6O6 and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• PubChem CID: 71030172
• Molecular Formula: C30H29FN6O6
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.21
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• SMILES: O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CC1
• InChI: InChI=1S/C30H29FN6O6/c31-22-14-20-23(35(17-6-7-17)16-21(27(20)38)30(41)42)15-24(22)34-12-10-33(11-13-34)8-3-9-36-26-25(32-37(36)43)28(39)18-4-1-2-5-19(18)29(26)40/h1-2,4-5,14-15,17,21H,3,6-13,16H2,(H,41,42)
• InChIKey: BEZUJRPSYQHCKD-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 71030172) is 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)CN3C2CC2)CC1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The InChIKey is BEZUJRPSYQHCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O6/c31-22-14-20-23(35(17-6-7-17)16-21(27(20)38)30(41)42)15-24(22)34-12-10-33(11-13-34)8-3-9-36-26-25(32-37(36)43)28(39)18-4-1-2-5-19(18)29(26)40/h1-2,4-5,14-15,17,21H,3,6-13,16H2,(H,41,42).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 588.60 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 71030172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).