7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H25ClFN3O4 — CID 24988455

About 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 24988455) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 24988455
• Molecular Formula: C27H25ClFN3O4
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.15
• IUPAC Name: 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4Cc5cc(Cl)ccc5C4=O)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C27H25ClFN3O4/c28-17-1-4-19-15(10-17)9-16(25(19)33)13-30-5-7-31(8-6-30)24-12-23-20(11-22(24)29)26(34)21(27(35)36)14-32(23)18-2-3-18/h1,4,10-12,14,16,18H,2-3,5-9,13H2,(H,35,36)
• InChIKey: CYZXRJDHXXSXGQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 24988455) is 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4Cc5cc(Cl)ccc5C4=O)CC3)c(F)cc2c1=O.

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

The InChIKey is CYZXRJDHXXSXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-17-1-4-19-15(10-17)9-16(25(19)33)13-30-5-7-31(8-6-30)24-12-23-20(11-22(24)29)26(34)21(27(35)36)14-32(23)18-2-3-18/h1,4,10-12,14,16,18H,2-3,5-9,13H2,(H,35,36).

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

7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 509.97 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6-chloro-3-oxo-1,2-dihydroinden-2-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24988455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).