7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid

C22H18ClFN2O4 — CID 139799488

IUPAC7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid
SMILESCc1c(Cl)c(F)c(NC(=O)Cc2ccccc2)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H18ClFN2O4/c1-11-17(23)18(24)19(25-15(27)9-12-5-3-2-4-6-12)16-20(11)26(13-7-8-13)10-14(21(16)28)22(29)30/h2-6,10,13H,7-9H2,1H3,(H,25,27)(H,29,30)
InChIKeyPKJMPYNUUKRPAF-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.32
Rot. Bonds5

About 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid (PubChem CID 139799488) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid
PubChem CID139799488
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid
SMILESCc1c(Cl)c(F)c(NC(=O)Cc2ccccc2)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H18ClFN2O4/c1-11-17(23)18(24)19(25-15(27)9-12-5-3-2-4-6-12)16-20(11)26(13-7-8-13)10-14(21(16)28)22(29)30/h2-6,10,13H,7-9H2,1H3,(H,25,27)(H,29,30)
InChIKeyPKJMPYNUUKRPAF-UHFFFAOYSA-N
XLogP4.32
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-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 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid (CID 139799488) is 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid is Cc1c(Cl)c(F)c(NC(=O)Cc2ccccc2)c2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid?
The InChIKey is PKJMPYNUUKRPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-11-17(23)18(24)19(25-15(27)9-12-5-3-2-4-6-12)16-20(11)26(13-7-8-13)10-14(21(16)28)22(29)30/h2-6,10,13H,7-9H2,1H3,(H,25,27)(H,29,30).
What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid?
7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 139799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).