1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H25FN4O6 — CID 170897938

About 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 170897938) has the molecular formula C25H25FN4O6 and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 170897938
• Molecular Formula: C25H25FN4O6
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.18
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(O)c(=O)ccn1CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
• InChI: InChI=1S/C25H25FN4O6/c1-14-23(33)21(31)4-5-29(14)13-22(32)28-8-6-27(7-9-28)20-11-19-16(10-18(20)26)24(34)17(25(35)36)12-30(19)15-2-3-15/h4-5,10-12,15,33H,2-3,6-9,13H2,1H3,(H,35,36)
• InChIKey: CCESCOIKNHESAT-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 170897938) is 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1c(O)c(=O)ccn1CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.

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

The InChIKey is CCESCOIKNHESAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6/c1-14-23(33)21(31)4-5-29(14)13-22(32)28-8-6-27(7-9-28)20-11-19-16(10-18(20)26)24(34)17(25(35)36)12-30(19)15-2-3-15/h4-5,10-12,15,33H,2-3,6-9,13H2,1H3,(H,35,36).

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

1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 496.50 g/mol, XLogP of 1.70, 5 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-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170897938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).