7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C38H40F2N6O6 — CID 10078540

About 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10078540) has the molecular formula C38H40F2N6O6 and a molecular weight of 714.77 g/mol. Its IUPAC name is 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10078540
• Molecular Formula: C38H40F2N6O6
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.30
• IUPAC Name: 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C38H40F2N6O6/c39-29-17-25-31(45(23-3-4-23)21-27(35(25)47)37(49)50)19-33(29)43-13-9-41(10-14-43)7-1-2-8-42-11-15-44(16-12-42)34-20-32-26(18-30(34)40)36(48)28(38(51)52)22-46(32)24-5-6-24/h1-2,17-24H,3-16H2,(H,49,50)(H,51,52)/b2-1+
• InChIKey: LHORDUCABNWJRZ-OWOJBTEDSA-N
• XLogP: 4.16
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10078540) is 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LHORDUCABNWJRZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C38H40F2N6O6/c39-29-17-25-31(45(23-3-4-23)21-27(35(25)47)37(49)50)19-33(29)43-13-9-41(10-14-43)7-1-2-8-42-11-15-44(16-12-42)34-20-32-26(18-30(34)40)36(48)28(38(51)52)22-46(32)24-5-6-24/h1-2,17-24H,3-16H2,(H,49,50)(H,51,52)/b2-1+.

What are the key properties of 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 714.77 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10078540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).