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

C31H29FN6O3S — CID 170582212

IUPACN-[[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
SMILESO=C(NCc1cc2nc(N3CCOc4c(N5CC6(CC6)C5)ccnc43)ccc2cn1)c1cc(F)c2c(c1)SCCCO2
InChIInChI=1S/C31H29FN6O3S/c32-22-12-20(13-25-27(22)40-9-1-11-42-25)30(39)35-16-21-14-23-19(15-34-21)2-3-26(36-23)38-8-10-41-28-24(4-7-33-29(28)38)37-17-31(18-37)5-6-31/h2-4,7,12-15H,1,5-6,8-11,16-18H2,(H,35,39)
InChIKeyILNVIWRDAASJLF-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.10
Rot. Bonds5

About 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

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 (PubChem CID 170582212) has the molecular formula C31H29FN6O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID170582212
Molecular FormulaC31H29FN6O3S
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC NameN-[[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
SMILESO=C(NCc1cc2nc(N3CCOc4c(N5CC6(CC6)C5)ccnc43)ccc2cn1)c1cc(F)c2c(c1)SCCCO2
InChIInChI=1S/C31H29FN6O3S/c32-22-12-20(13-25-27(22)40-9-1-11-42-25)30(39)35-16-21-14-23-19(15-34-21)2-3-26(36-23)38-8-10-41-28-24(4-7-33-29(28)38)37-17-31(18-37)5-6-31/h2-4,7,12-15H,1,5-6,8-11,16-18H2,(H,35,39)
InChIKeyILNVIWRDAASJLF-UHFFFAOYSA-N
XLogP5.10
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
(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)-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)-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
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-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cc2nc(N3CCOc4c(N5CC6(CC6)C5)ccnc43)ccc2cn1)c1cc(F)c2c(c1)SCCCO2.
What is the InChIKey of 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?
The InChIKey is ILNVIWRDAASJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3S/c32-22-12-20(13-25-27(22)40-9-1-11-42-25)30(39)35-16-21-14-23-19(15-34-21)2-3-26(36-23)38-8-10-41-28-24(4-7-33-29(28)38)37-17-31(18-37)5-6-31/h2-4,7,12-15H,1,5-6,8-11,16-18H2,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).