7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine

C26H28ClF2N3O3 — CID 145129266

IUPAC7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine
SMILESNCc1ccccc1F.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCCCCC3)c(F)cc2c1=O
InChIInChI=1S/C19H20ClFN2O3.C7H8FN/c20-15-16-12(9-14(21)17(15)22-7-3-1-2-4-8-22)18(24)13(19(25)26)10-23(16)11-5-6-11;8-7-4-2-1-3-6(7)5-9/h9-11H,1-8H2,(H,25,26);1-4H,5,9H2
InChIKeyUWVQKBIBKCUHCG-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.49
Rot. Bonds4

About 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine

7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine (PubChem CID 145129266) has the molecular formula C26H28ClF2N3O3 and a molecular weight of 503.98 g/mol. Its IUPAC name is 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine.

Molecular Properties

Compound Name7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine
PubChem CID145129266
Molecular FormulaC26H28ClF2N3O3
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine
SMILESNCc1ccccc1F.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCCCCC3)c(F)cc2c1=O
InChIInChI=1S/C19H20ClFN2O3.C7H8FN/c20-15-16-12(9-14(21)17(15)22-7-3-1-2-4-8-22)18(24)13(19(25)26)10-23(16)11-5-6-11;8-7-4-2-1-3-6(7)5-9/h9-11H,1-8H2,(H,25,26);1-4H,5,9H2
InChIKeyUWVQKBIBKCUHCG-UHFFFAOYSA-N
XLogP5.49
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine with MolForge

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Related Compounds

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169435642
CID 87873503
CID 87873503
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
1-cyclopropyl-6-fluoro-4-oxo-8-propyl-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 143890841
7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 15231290
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14836625
7-(azepan-1-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanimine
CID 145129269
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70397908

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine?
The IUPAC name of 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine (CID 145129266) is 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine.
What is the SMILES notation for 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine?
The canonical SMILES for 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine is NCc1ccccc1F.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCCCCC3)c(F)cc2c1=O.
What is the InChIKey of 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine?
The InChIKey is UWVQKBIBKCUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3.C7H8FN/c20-15-16-12(9-14(21)17(15)22-7-3-1-2-4-8-22)18(24)13(19(25)26)10-23(16)11-5-6-11;8-7-4-2-1-3-6(7)5-9/h9-11H,1-8H2,(H,25,26);1-4H,5,9H2.
What are the key properties of 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine?
7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine has a molecular weight of 503.98 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2-fluorophenyl)methanamine is sourced from PubChem (CID 145129266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).