6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid

C20H15F3N4O3 — CID 90226048

IUPAC6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESNC1C2CN(c3ncc4c(c3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIInChI=1S/C20H15F3N4O3/c21-8-1-2-13(12(22)3-8)27-7-11(20(29)30)18(28)15-14(27)4-25-19(16(15)23)26-5-9-10(6-26)17(9)24/h1-4,7,9-10,17H,5-6,24H2,(H,29,30)
InChIKeyHDERUJCPFJJPTL-UHFFFAOYSA-N
MW416.36 g/mol
LogP1.89
Rot. Bonds3

About 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid

6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 90226048) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID90226048
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESNC1C2CN(c3ncc4c(c3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIInChI=1S/C20H15F3N4O3/c21-8-1-2-13(12(22)3-8)27-7-11(20(29)30)18(28)15-14(27)4-25-19(16(15)23)26-5-9-10(6-26)17(9)24/h1-4,7,9-10,17H,5-6,24H2,(H,29,30)
InChIKeyHDERUJCPFJJPTL-UHFFFAOYSA-N
XLogP1.89
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 98079436
bis(7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid);methanesulfonic acid
CID 173332414
7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87098565
7-[(1R,5R,6S)-5-amino-3-azabicyclo[4.1.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67789146
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 70207398
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl-1,8-naphthyridine-3-carboxylic acid
CID 163789812
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139625044
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-3-methyl-1,8-naphthyridin-4-one
CID 59972012
7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67916923
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(8E)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 172940503
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23364549

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 90226048) is 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid is NC1C2CN(c3ncc4c(c3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12.
What is the InChIKey of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is HDERUJCPFJJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-8-1-2-13(12(22)3-8)27-7-11(20(29)30)18(28)15-14(27)4-25-19(16(15)23)26-5-9-10(6-26)17(9)24/h1-4,7,9-10,17H,5-6,24H2,(H,29,30).
What are the key properties of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 416.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90226048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).