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

C21H17F3N4O3 — CID 10025695

IUPAC7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C21H17F3N4O3/c1-8-16-11(17(16)25)6-27(8)20-14(24)5-10-18(29)12(21(30)31)7-28(19(10)26-20)15-3-2-9(22)4-13(15)23/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,30,31)/t8-,11-,16+,17+/m1/s1
InChIKeyQCZRUKIVQRTIFC-NUNZNLDCSA-N
MW430.39 g/mol
LogP2.28
Rot. Bonds3

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

7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10025695) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10025695
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C21H17F3N4O3/c1-8-16-11(17(16)25)6-27(8)20-14(24)5-10-18(29)12(21(30)31)7-28(19(10)26-20)15-3-2-9(22)4-13(15)23/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,30,31)/t8-,11-,16+,17+/m1/s1
InChIKeyQCZRUKIVQRTIFC-NUNZNLDCSA-N
XLogP2.28
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10025695) is 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@@H]1[C@@H]2[C@@H](N)[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.
What is the InChIKey of 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QCZRUKIVQRTIFC-NUNZNLDCSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-8-16-11(17(16)25)6-27(8)20-14(24)5-10-18(29)12(21(30)31)7-28(19(10)26-20)15-3-2-9(22)4-13(15)23/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,30,31)/t8-,11-,16+,17+/m1/s1.
What are the key properties of 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 430.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10025695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).