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

C26H25F3N4O5 — CID 67790058

IUPAC1-(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
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H]1CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2
InChIInChI=1S/C26H25F3N4O5/c1-25(2,3)38-24(37)31-26-10-13(26)6-7-32(12-26)22-18(29)9-15-20(34)16(23(35)36)11-33(21(15)30-22)19-5-4-14(27)8-17(19)28/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,31,37)(H,35,36)/t13-,26+/m1/s1
InChIKeyBMTQOYCGKKEYCP-SRGMZFCMSA-N
MW530.50 g/mol
LogP3.99
Rot. Bonds4

About 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

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 (PubChem CID 67790058) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID67790058
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC Name1-(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
SMILESCC(C)(C)OC(=O)N[C@]12C[C@H]1CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2
InChIInChI=1S/C26H25F3N4O5/c1-25(2,3)38-24(37)31-26-10-13(26)6-7-32(12-26)22-18(29)9-15-20(34)16(23(35)36)11-33(21(15)30-22)19-5-4-14(27)8-17(19)28/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,31,37)(H,35,36)/t13-,26+/m1/s1
InChIKeyBMTQOYCGKKEYCP-SRGMZFCMSA-N
XLogP3.99
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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)-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
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-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139625044
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
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
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,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70207350
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@]12C[C@H]1CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2.
What is the InChIKey of 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?
The InChIKey is BMTQOYCGKKEYCP-SRGMZFCMSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-25(2,3)38-24(37)31-26-10-13(26)6-7-32(12-26)22-18(29)9-15-20(34)16(23(35)36)11-33(21(15)30-22)19-5-4-14(27)8-17(19)28/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,31,37)(H,35,36)/t13-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.50 g/mol, XLogP of 3.99, 4 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-[(1R,6R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67790058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).