N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

C29H24F4N6O4S — CID 170582226

IUPACN-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)(F)C5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2
InChIInChI=1S/C29H24F4N6O4S/c30-20-7-17(8-23-26(20)43-5-3-24(31)44(23)41)28(40)36-12-18-9-21-16(11-34-18)1-2-25(37-21)39-4-6-42-22-10-19(13-35-27(22)39)38-14-29(32,33)15-38/h1-2,7-11,13,24H,3-6,12,14-15H2,(H,36,40)
InChIKeyYYTSGAWKUYKREU-UHFFFAOYSA-N
MW628.61 g/mol
LogP4.27
Rot. Bonds5

About N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (PubChem CID 170582226) has the molecular formula C29H24F4N6O4S and a molecular weight of 628.61 g/mol. Its IUPAC name is N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound NameN-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
PubChem CID170582226
Molecular FormulaC29H24F4N6O4S
Molecular Weight628.61 g/mol
Exact Mass628.15
IUPAC NameN-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)(F)C5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2
InChIInChI=1S/C29H24F4N6O4S/c30-20-7-17(8-23-26(20)43-5-3-24(31)44(23)41)28(40)36-12-18-9-21-16(11-34-18)1-2-25(37-21)39-4-6-42-22-10-19(13-35-27(22)39)38-14-29(32,33)15-38/h1-2,7-11,13,24H,3-6,12,14-15H2,(H,36,40)
InChIKeyYYTSGAWKUYKREU-UHFFFAOYSA-N
XLogP4.27
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582344
difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582213
(4R)-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170388589
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
CID 170582329
(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170549440
(4R)-N-[[2-[7-(1-bicyclo[1.1.1]pentanyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389049
(4R)-4,9-difluoro-N-[[2-[7-[(1S)-1-fluoroethyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389673
(4R)-4,9-difluoro-5,5-dioxo-N-[[2-(7-prop-1-ynyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 176652107
(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170388299
N-[[2-[8-(5-azaspiro[2.3]hexan-5-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-9-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170582212
(4R)-N-[[2-(6-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,2,3,3-tetradeuterio-4,9-difluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170521147
(4R)-4,9-difluoro-N-[[2-[6-[(1R,2R)-2-methylcyclopropyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170391716

Frequently Asked Questions

What is the IUPAC name of N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The IUPAC name of N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (CID 170582226) is N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.
What is the SMILES notation for N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The canonical SMILES for N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(N5CC(F)(F)C5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2.
What is the InChIKey of N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The InChIKey is YYTSGAWKUYKREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O4S/c30-20-7-17(8-23-26(20)43-5-3-24(31)44(23)41)28(40)36-12-18-9-21-16(11-34-18)1-2-25(37-21)39-4-6-42-22-10-19(13-35-27(22)39)38-14-29(32,33)15-38/h1-2,7-11,13,24H,3-6,12,14-15H2,(H,36,40).
What are the key properties of N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide has a molecular weight of 628.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).