(2R)-N-[[2-[7-(difluoromethyl)-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

C27H21F4N5O5S — CID 170388395

IUPAC(2R)-N-[[2-[7-(difluoromethyl)-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
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H21F4N5O5S/c28-19-5-15(7-22-18(19)12-40-13-23(29)42(22,38)39)27(37)34-11-17-8-20-14(9-32-17)1-2-24(35-20)36-3-4-41-21-6-16(25(30)31)10-33-26(21)36/h1-2,5-10,23,25H,3-4,11-13H2,(H,34,37)/t23-/m1/s1
InChIKeyRYKJFTWKUNLINF-HSZRJFAPSA-N
MW603.55 g/mol
LogP4.16
Rot. Bonds5

About (2R)-N-[[2-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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 170388395) has the molecular formula C27H21F4N5O5S and a molecular weight of 603.55 g/mol. Its IUPAC name is (2R)-N-[[2-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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 CID170388395
Molecular FormulaC27H21F4N5O5S
Molecular Weight603.55 g/mol
Exact Mass603.12
IUPAC Name(2R)-N-[[2-[7-(difluoromethyl)-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
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H21F4N5O5S/c28-19-5-15(7-22-18(19)12-40-13-23(29)42(22,38)39)27(37)34-11-17-8-20-14(9-32-17)1-2-24(35-20)36-3-4-41-21-6-16(25(30)31)10-33-26(21)36/h1-2,5-10,23,25H,3-4,11-13H2,(H,34,37)/t23-/m1/s1
InChIKeyRYKJFTWKUNLINF-HSZRJFAPSA-N
XLogP4.16
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[2-[7-(difluoromethyl)-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
[4-[(3-Fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone;[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone;[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 157339022
(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-[[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337666
(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337713
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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 170388395) is (2R)-N-[[2-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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 O=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-N-[[2-[7-(difluoromethyl)-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 RYKJFTWKUNLINF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21F4N5O5S/c28-19-5-15(7-22-18(19)12-40-13-23(29)42(22,38)39)27(37)34-11-17-8-20-14(9-32-17)1-2-24(35-20)36-3-4-41-21-6-16(25(30)31)10-33-26(21)36/h1-2,5-10,23,25H,3-4,11-13H2,(H,34,37)/t23-/m1/s1.
What are the key properties of (2R)-N-[[2-[7-(difluoromethyl)-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-[7-(difluoromethyl)-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 603.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[7-(difluoromethyl)-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 170388395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).