(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C26H20F3N3O5S — CID 170582288

IUPAC(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C26H20F3N3O5S/c1-36-23-8-16(27)3-4-18(23)21-5-2-14-10-30-17(9-22(14)32-21)11-31-26(33)15-6-20(28)19-12-37-13-25(29)38(34,35)24(19)7-15/h2-10,25H,11-13H2,1H3,(H,31,33)/t25-/m1/s1
InChIKeyPHWMKBHZEPEOAJ-RUZDIDTESA-N
MW543.52 g/mol
LogP4.11
Rot. Bonds5

About (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170582288) has the molecular formula C26H20F3N3O5S and a molecular weight of 543.52 g/mol. Its IUPAC name is (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170582288
Molecular FormulaC26H20F3N3O5S
Molecular Weight543.52 g/mol
Exact Mass543.11
IUPAC Name(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1cc(F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C26H20F3N3O5S/c1-36-23-8-16(27)3-4-18(23)21-5-2-14-10-30-17(9-22(14)32-21)11-31-26(33)15-6-20(28)19-12-37-13-25(29)38(34,35)24(19)7-15/h2-10,25H,11-13H2,1H3,(H,31,33)/t25-/m1/s1
InChIKeyPHWMKBHZEPEOAJ-RUZDIDTESA-N
XLogP4.11
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Related Compounds

(2R)-2,7-difluoro-N-[[2-[2-methoxy-6-(1,1,2-trifluoropropan-2-yl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
CID 170390535
(4R)-N-[[2-(6-ethyl-2-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582277
(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545170
(2R)-6-chloro-N-[[2-[2-(difluoromethyl)-4-ethoxypyrimidin-5-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391708
(2R)-6-(difluoromethyl)-N-[[2-(3-ethoxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391666
(2R)-6-chloro-N-[[2-[6-(2,2-difluorocyclopropyl)-5-hydroxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170582298
(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170333888
(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
(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390461
CID 170582211
CID 170582211
(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-1,6λ6-benzoxathiocine-8-carboxamide
CID 170388033
N-[[2-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544999

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170582288) is (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1cc(F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.
What is the InChIKey of (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is PHWMKBHZEPEOAJ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20F3N3O5S/c1-36-23-8-16(27)3-4-18(23)21-5-2-14-10-30-17(9-22(14)32-21)11-31-26(33)15-6-20(28)19-12-37-13-25(29)38(34,35)24(19)7-15/h2-10,25H,11-13H2,1H3,(H,31,33)/t25-/m1/s1.
What are the key properties of (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 543.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170582288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).