1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

C17H12ClF2N3O3 — CID 23284798

IUPAC1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl
InChIInChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26)
InChIKeyTYTUSJLNQLWOCE-UHFFFAOYSA-N
MW379.75 g/mol
LogP3.24
Rot. Bonds3

About 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 23284798) has the molecular formula C17H12ClF2N3O3 and a molecular weight of 379.75 g/mol. Its IUPAC name is 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
PubChem CID23284798
Molecular FormulaC17H12ClF2N3O3
Molecular Weight379.75 g/mol
Exact Mass379.05
IUPAC Name1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl
InChIInChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26)
InChIKeyTYTUSJLNQLWOCE-UHFFFAOYSA-N
XLogP3.24
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (CID 23284798) is 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl.
What is the InChIKey of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is TYTUSJLNQLWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26).
What are the key properties of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 379.75 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).