1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

C19H12F3N3O3 — CID 23284814

IUPAC1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESC#Cc1c(NC)c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c12
InChIInChI=1S/C19H12F3N3O3/c1-3-8-16(24-2)13(22)4-9-17(8)25(7-10(18(9)26)19(27)28)15-6-14(23)11(20)5-12(15)21/h1,4-7,24H,23H2,2H3,(H,27,28)
InChIKeyRRTVKKWXRINTOI-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.71
Rot. Bonds3

About 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 23284814) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
PubChem CID23284814
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESC#Cc1c(NC)c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c12
InChIInChI=1S/C19H12F3N3O3/c1-3-8-16(24-2)13(22)4-9-17(8)25(7-10(18(9)26)19(27)28)15-6-14(23)11(20)5-12(15)21/h1,4-7,24H,23H2,2H3,(H,27,28)
InChIKeyRRTVKKWXRINTOI-UHFFFAOYSA-N
XLogP2.71
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (CID 23284814) is 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is C#Cc1c(NC)c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c12.
What is the InChIKey of 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RRTVKKWXRINTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c1-3-8-16(24-2)13(22)4-9-17(8)25(7-10(18(9)26)19(27)28)15-6-14(23)11(20)5-12(15)21/h1,4-7,24H,23H2,2H3,(H,27,28).
What are the key properties of 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 387.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23284814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).