N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide

C49H40F6N10O6 — CID 59942215

IUPACN-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC4C5C(NC(=O)c6cn(-c7ccc(F)cc7F)c7nc(N8CC9C%10C(NC(=O)C(C)NC(=O)[C@H](C)N)C9%10C8)c(F)cc7c6=O)C45C3)c(F)cc2c1=O
InChIInChI=1S/C49H40F6N10O6/c1-18(56)45(69)57-19(2)46(70)58-39-35-27-14-62(16-48(27,35)39)44-32(55)11-24-38(68)26(13-65(42(24)61-44)34-7-5-22(51)9-30(34)53)47(71)59-40-36-28-15-63(17-49(28,36)40)43-31(54)10-23-37(67)25(20(3)66)12-64(41(23)60-43)33-6-4-21(50)8-29(33)52/h4-13,18-19,27-28,35-36,39-40H,14-17,56H2,1-3H3,(H,57,69)(H,58,70)(H,59,71)/t18-,19?,27?,28?,35?,36?,39?,40?,48?,49?/m0/s1
InChIKeyBKFXRUWKWYZNGS-UCKXFJSQSA-N
MW978.91 g/mol
LogP3.39
Rot. Bonds11

About N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide

N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 59942215) has the molecular formula C49H40F6N10O6 and a molecular weight of 978.91 g/mol. Its IUPAC name is N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID59942215
Molecular FormulaC49H40F6N10O6
Molecular Weight978.91 g/mol
Exact Mass978.30
IUPAC NameN-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC4C5C(NC(=O)c6cn(-c7ccc(F)cc7F)c7nc(N8CC9C%10C(NC(=O)C(C)NC(=O)[C@H](C)N)C9%10C8)c(F)cc7c6=O)C45C3)c(F)cc2c1=O
InChIInChI=1S/C49H40F6N10O6/c1-18(56)45(69)57-19(2)46(70)58-39-35-27-14-62(16-48(27,35)39)44-32(55)11-24-38(68)26(13-65(42(24)61-44)34-7-5-22(51)9-30(34)53)47(71)59-40-36-28-15-63(17-49(28,36)40)43-31(54)10-23-37(67)25(20(3)66)12-64(41(23)60-43)33-6-4-21(50)8-29(33)52/h4-13,18-19,27-28,35-36,39-40H,14-17,56H2,1-3H3,(H,57,69)(H,58,70)(H,59,71)/t18-,19?,27?,28?,35?,36?,39?,40?,48?,49?/m0/s1
InChIKeyBKFXRUWKWYZNGS-UCKXFJSQSA-N
XLogP3.39
TPSA206.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.91
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Related Compounds

7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 158500981
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71313063
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-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 71313062
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
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-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139625044
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-[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,5S)-6-[[(2R,5S)-5-amino-2-methyl-4-oxohexanoyl]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 123229979
7-[(1R,5S)-6-[[1-[[(2S)-2-aminopropanoyl]amino]-1-oxopropan-2-yl]-(diphosphonomethoxycarbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699175
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-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide (CID 59942215) is N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide is CC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC4C5C(NC(=O)c6cn(-c7ccc(F)cc7F)c7nc(N8CC9C%10C(NC(=O)C(C)NC(=O)[C@H](C)N)C9%10C8)c(F)cc7c6=O)C45C3)c(F)cc2c1=O.
What is the InChIKey of N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is BKFXRUWKWYZNGS-UCKXFJSQSA-N. The full InChI is InChI=1S/C49H40F6N10O6/c1-18(56)45(69)57-19(2)46(70)58-39-35-27-14-62(16-48(27,35)39)44-32(55)11-24-38(68)26(13-65(42(24)61-44)34-7-5-22(51)9-30(34)53)47(71)59-40-36-28-15-63(17-49(28,36)40)43-31(54)10-23-37(67)25(20(3)66)12-64(41(23)60-43)33-6-4-21(50)8-29(33)52/h4-13,18-19,27-28,35-36,39-40H,14-17,56H2,1-3H3,(H,57,69)(H,58,70)(H,59,71)/t18-,19?,27?,28?,35?,36?,39?,40?,48?,49?/m0/s1.
What are the key properties of N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide?
N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 978.91 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 59942215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).