1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H17F3N4O3 — CID 10387969

IUPAC1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCNC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C21H17F3N4O3/c1-25-17-11-6-27(7-12(11)17)20-15(24)5-10-18(29)13(21(30)31)8-28(19(10)26-20)16-3-2-9(22)4-14(16)23/h2-5,8,11-12,17,25H,6-7H2,1H3,(H,30,31)/t11-,12+,17?
InChIKeyOYACOJFQASNDPO-GTKHYJCHSA-N
MW430.39 g/mol
LogP2.16
Rot. Bonds4

About 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10387969) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10387969
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCNC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C21H17F3N4O3/c1-25-17-11-6-27(7-12(11)17)20-15(24)5-10-18(29)13(21(30)31)8-28(19(10)26-20)16-3-2-9(22)4-14(16)23/h2-5,8,11-12,17,25H,6-7H2,1H3,(H,30,31)/t11-,12+,17?
InChIKeyOYACOJFQASNDPO-GTKHYJCHSA-N
XLogP2.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10387969) is 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12.
What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is OYACOJFQASNDPO-GTKHYJCHSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-25-17-11-6-27(7-12(11)17)20-15(24)5-10-18(29)13(21(30)31)8-28(19(10)26-20)16-3-2-9(22)4-14(16)23/h2-5,8,11-12,17,25H,6-7H2,1H3,(H,30,31)/t11-,12+,17?.
What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 430.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10387969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).