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

C27H22F2N4O4S — CID 170388652

IUPAC(2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H22F2N4O4S/c28-22-7-19(8-25-21(22)13-37-14-26(29)38(25,35)36)27(34)32-10-20-6-18-5-16(3-4-17(18)9-31-20)24-12-30-11-23(33-24)15-1-2-15/h3-9,11-12,15,26H,1-2,10,13-14H2,(H,32,34)/t26-/m1/s1
InChIKeyUCNOUROECDGYHI-AREMUKBSSA-N
MW536.56 g/mol
LogP4.24
Rot. Bonds5

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

(2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388652) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388652
Molecular FormulaC27H22F2N4O4S
Molecular Weight536.56 g/mol
Exact Mass536.13
IUPAC Name(2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C27H22F2N4O4S/c28-22-7-19(8-25-21(22)13-37-14-26(29)38(25,35)36)27(34)32-10-20-6-18-5-16(3-4-17(18)9-31-20)24-12-30-11-23(33-24)15-1-2-15/h3-9,11-12,15,26H,1-2,10,13-14H2,(H,32,34)/t26-/m1/s1
InChIKeyUCNOUROECDGYHI-AREMUKBSSA-N
XLogP4.24
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937576
N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 163300899
(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
(2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337788
(2R)-N-[[2-[6-[(1S)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388467
(2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388469
(2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388533
(2R)-N-[[2-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388627
(2R)-N-[[2-[6-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388630
(2R)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388935
(2R)-N-[[6-(6-cyclopropyl-2-pyridinyl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388974
(2R)-2,6-difluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170389046

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388652) is (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-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-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is UCNOUROECDGYHI-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c28-22-7-19(8-25-21(22)13-37-14-26(29)38(25,35)36)27(34)32-10-20-6-18-5-16(3-4-17(18)9-31-20)24-12-30-11-23(33-24)15-1-2-15/h3-9,11-12,15,26H,1-2,10,13-14H2,(H,32,34)/t26-/m1/s1.
What are the key properties of (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).