7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H20F2N4O3 — CID 54083331

IUPAC7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESN[C@H]1C[C@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4n3)C[C@H]21
InChIInChI=1S/C22H20F2N4O3/c23-12-1-3-18(16(24)8-12)28-10-15(22(30)31)20(29)13-2-4-19(26-21(13)28)27-6-5-11-7-17(25)14(11)9-27/h1-4,8,10-11,14,17H,5-7,9,25H2,(H,30,31)/t11-,14-,17+/m1/s1
InChIKeyMORGGQZKOFXPDF-ZLENFMNRSA-N
MW426.42 g/mol
LogP2.54
Rot. Bonds3

About 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 54083331) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID54083331
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESN[C@H]1C[C@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4n3)C[C@H]21
InChIInChI=1S/C22H20F2N4O3/c23-12-1-3-18(16(24)8-12)28-10-15(22(30)31)20(29)13-2-4-19(26-21(13)28)27-6-5-11-7-17(25)14(11)9-27/h1-4,8,10-11,14,17H,5-7,9,25H2,(H,30,31)/t11-,14-,17+/m1/s1
InChIKeyMORGGQZKOFXPDF-ZLENFMNRSA-N
XLogP2.54
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 67784720
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-[(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
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
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354933
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxylic acid
CID 135354990
7-(3-aminopyrrolidin-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70441312
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10252980
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
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
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 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 54083331) is 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is N[C@H]1C[C@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn(-c5ccc(F)cc5F)c4n3)C[C@H]21.
What is the InChIKey of 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MORGGQZKOFXPDF-ZLENFMNRSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c23-12-1-3-18(16(24)8-12)28-10-15(22(30)31)20(29)13-2-4-19(26-21(13)28)27-6-5-11-7-17(25)14(11)9-27/h1-4,8,10-11,14,17H,5-7,9,25H2,(H,30,31)/t11-,14-,17+/m1/s1.
What are the key properties of 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 426.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54083331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).