(2R)-N-[[2-(8-ethoxy-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

C28H25F2N5O6S — CID 170388079

IUPAC(2R)-N-[[2-(8-ethoxy-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
SMILESCCOc1ccnc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C28H25F2N5O6S/c1-2-40-22-5-6-31-27-26(22)41-8-7-35(27)25-4-3-16-12-32-18(11-21(16)34-25)13-33-28(36)17-9-20(29)19-14-39-15-24(30)42(37,38)23(19)10-17/h3-6,9-12,24H,2,7-8,13-15H2,1H3,(H,33,36)/t24-/m1/s1
InChIKeyQAWDKALRHSTYFG-XMMPIXPASA-N
MW597.60 g/mol
LogP3.62
Rot. Bonds6

About (2R)-N-[[2-(8-ethoxy-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

(2R)-N-[[2-(8-ethoxy-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 (PubChem CID 170388079) has the molecular formula C28H25F2N5O6S and a molecular weight of 597.60 g/mol. Its IUPAC name is (2R)-N-[[2-(8-ethoxy-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.

Molecular Properties

Compound Name(2R)-N-[[2-(8-ethoxy-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
PubChem CID170388079
Molecular FormulaC28H25F2N5O6S
Molecular Weight597.60 g/mol
Exact Mass597.15
IUPAC Name(2R)-N-[[2-(8-ethoxy-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
SMILESCCOc1ccnc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C28H25F2N5O6S/c1-2-40-22-5-6-31-27-26(22)41-8-7-35(27)25-4-3-16-12-32-18(11-21(16)34-25)13-33-28(36)17-9-20(29)19-14-39-15-24(30)42(37,38)23(19)10-17/h3-6,9-12,24H,2,7-8,13-15H2,1H3,(H,33,36)/t24-/m1/s1
InChIKeyQAWDKALRHSTYFG-XMMPIXPASA-N
XLogP3.62
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[[2-(8-ethoxy-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 with MolForge

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Related Compounds

[3-Fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 157166310
(2S,4S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334032
(2R)-2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170334124
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170334131
(4R)-9-bromo-4-fluoro-N-[[2-[7-[(2S)-2-(fluoromethyl)azetidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334159
9-bromo-4-fluoro-N-[[2-[7-[2-(fluoromethyl)azetidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334171
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337714
(2R)-2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337737
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337742
(2R,4R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337743
(4R)-N-[[2-(5-ethoxy-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388032
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6lambda6-benzoxathiocine-8-carboxamide
CID 170388033

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-(8-ethoxy-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?
The IUPAC name of (2R)-N-[[2-(8-ethoxy-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 170388079) is (2R)-N-[[2-(8-ethoxy-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.
What is the SMILES notation for (2R)-N-[[2-(8-ethoxy-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?
The canonical SMILES for (2R)-N-[[2-(8-ethoxy-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 is CCOc1ccnc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.
What is the InChIKey of (2R)-N-[[2-(8-ethoxy-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?
The InChIKey is QAWDKALRHSTYFG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25F2N5O6S/c1-2-40-22-5-6-31-27-26(22)41-8-7-35(27)25-4-3-16-12-32-18(11-21(16)34-25)13-33-28(36)17-9-20(29)19-14-39-15-24(30)42(37,38)23(19)10-17/h3-6,9-12,24H,2,7-8,13-15H2,1H3,(H,33,36)/t24-/m1/s1.
What are the key properties of (2R)-N-[[2-(8-ethoxy-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?
(2R)-N-[[2-(8-ethoxy-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 has a molecular weight of 597.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-(8-ethoxy-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 is sourced from PubChem (CID 170388079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).