1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C24H30FN3O4 — CID 45482303

IUPAC1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C24H30FN3O4/c1-2-3-4-5-6-22(29)27-11-9-26(10-12-27)21-14-20-17(13-19(21)25)23(30)18(24(31)32)15-28(20)16-7-8-16/h13-16H,2-12H2,1H3,(H,31,32)
InChIKeyAIYYEMMWHVIHEP-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.79
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 45482303) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID45482303
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C24H30FN3O4/c1-2-3-4-5-6-22(29)27-11-9-26(10-12-27)21-14-20-17(13-19(21)25)23(30)18(24(31)32)15-28(20)16-7-8-16/h13-16H,2-12H2,1H3,(H,31,32)
InChIKeyAIYYEMMWHVIHEP-UHFFFAOYSA-N
XLogP3.79
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 45482303) is 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AIYYEMMWHVIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-2-3-4-5-6-22(29)27-11-9-26(10-12-27)21-14-20-17(13-19(21)25)23(30)18(24(31)32)15-28(20)16-7-8-16/h13-16H,2-12H2,1H3,(H,31,32).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(4-heptanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 45482303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).