(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide

C25H18ClF3N4O5S — CID 170521169

IUPAC(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
SMILES[2H]C1([2H])Oc2c(Cl)cc(C(=O)NCc3cc4nc(-c5cccc(OC(F)F)n5)ccc4cn3)cc2S(=O)(=O)[C@@H](F)C1([2H])[2H]
InChIInChI=1S/C25H18ClF3N4O5S/c26-16-8-14(9-20-23(16)37-7-6-21(27)39(20,35)36)24(34)31-12-15-10-19-13(11-30-15)4-5-18(32-19)17-2-1-3-22(33-17)38-25(28)29/h1-5,8-11,21,25H,6-7,12H2,(H,31,34)/t21-/m1/s1/i6D2,7D2
InChIKeyAQNPCILBLHVMQP-PPSZGVSCSA-N
MW582.98 g/mol
LogP4.73
Rot. Bonds6

About (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170521169) has the molecular formula C25H18ClF3N4O5S and a molecular weight of 582.98 g/mol. Its IUPAC name is (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170521169
Molecular FormulaC25H18ClF3N4O5S
Molecular Weight582.98 g/mol
Exact Mass582.09
IUPAC Name(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
SMILES[2H]C1([2H])Oc2c(Cl)cc(C(=O)NCc3cc4nc(-c5cccc(OC(F)F)n5)ccc4cn3)cc2S(=O)(=O)[C@@H](F)C1([2H])[2H]
InChIInChI=1S/C25H18ClF3N4O5S/c26-16-8-14(9-20-23(16)37-7-6-21(27)39(20,35)36)24(34)31-12-15-10-19-13(11-30-15)4-5-18(32-19)17-2-1-3-22(33-17)38-25(28)29/h1-5,8-11,21,25H,6-7,12H2,(H,31,34)/t21-/m1/s1/i6D2,7D2
InChIKeyAQNPCILBLHVMQP-PPSZGVSCSA-N
XLogP4.73
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

(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
(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
(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
(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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9-ethynyl-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390302
(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
(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
(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
6-chloro-N-[[2-(6-cyclopropylpyrazin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544909
(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
(4R)-N-[[2-[6-(difluoromethoxy)-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-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389872
9-chloro-N-[[2-[6-cyclopropyl-5-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-2,2,3,3-tetrahydroxy-5-oxo-4H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582302

Frequently Asked Questions

What is the IUPAC name of (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170521169) is (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide is [2H]C1([2H])Oc2c(Cl)cc(C(=O)NCc3cc4nc(-c5cccc(OC(F)F)n5)ccc4cn3)cc2S(=O)(=O)[C@@H](F)C1([2H])[2H].
What is the InChIKey of (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is AQNPCILBLHVMQP-PPSZGVSCSA-N. The full InChI is InChI=1S/C25H18ClF3N4O5S/c26-16-8-14(9-20-23(16)37-7-6-21(27)39(20,35)36)24(34)31-12-15-10-19-13(11-30-15)4-5-18(32-19)17-2-1-3-22(33-17)38-25(28)29/h1-5,8-11,21,25H,6-7,12H2,(H,31,34)/t21-/m1/s1/i6D2,7D2.
What are the key properties of (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 582.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-chloro-2,2,3,3-tetradeuterio-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170521169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).