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

C27H27F3N4O5 — CID 22848890

IUPAC1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1[C@H]2[C@H](CNC(=O)OC(C)(C)C)[C@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C27H27F3N4O5/c1-12-21-15(9-31-26(38)39-27(2,3)4)16(21)10-33(12)24-19(30)8-14-22(35)17(25(36)37)11-34(23(14)32-24)20-6-5-13(28)7-18(20)29/h5-8,11-12,15-16,21H,9-10H2,1-4H3,(H,31,38)(H,36,37)/t12?,15-,16-,21+/m1/s1
InChIKeyBHUTXHIOAWWNNF-DOUHQPHYSA-N
MW544.53 g/mol
LogP4.10
Rot. Bonds5

About 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 22848890) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID22848890
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC Name1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1[C@H]2[C@H](CNC(=O)OC(C)(C)C)[C@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C27H27F3N4O5/c1-12-21-15(9-31-26(38)39-27(2,3)4)16(21)10-33(12)24-19(30)8-14-22(35)17(25(36)37)11-34(23(14)32-24)20-6-5-13(28)7-18(20)29/h5-8,11-12,15-16,21H,9-10H2,1-4H3,(H,31,38)(H,36,37)/t12?,15-,16-,21+/m1/s1
InChIKeyBHUTXHIOAWWNNF-DOUHQPHYSA-N
XLogP4.10
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19737299
1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-azaspiro[2.5]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70347127
1-(2,4-difluorophenyl)-6-fluoro-7-[(1R,6R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67790058
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 6618715
7-[(1R,2R,5S)-1-(aminomethyl)-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 18648906
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
1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699023
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 22848890) is 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC1[C@H]2[C@H](CNC(=O)OC(C)(C)C)[C@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is BHUTXHIOAWWNNF-DOUHQPHYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-12-21-15(9-31-26(38)39-27(2,3)4)16(21)10-33(12)24-19(30)8-14-22(35)17(25(36)37)11-34(23(14)32-24)20-6-5-13(28)7-18(20)29/h5-8,11-12,15-16,21H,9-10H2,1-4H3,(H,31,38)(H,36,37)/t12?,15-,16-,21+/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 544.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-6-fluoro-7-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 22848890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).