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

C27H24N4O4S — CID 170544975

IUPACN-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C27H24N4O4S/c32-27(19-4-6-21-16-35-7-8-36(33,34)26(21)11-19)30-13-23-10-22-9-18(3-5-20(22)12-29-23)25-15-28-14-24(31-25)17-1-2-17/h3-6,9-12,14-15,17H,1-2,7-8,13,16H2,(H,30,32)
InChIKeyMKQGOECSPIMUBL-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.80
Rot. Bonds5

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

N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544975) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170544975
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC NameN-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C27H24N4O4S/c32-27(19-4-6-21-16-35-7-8-36(33,34)26(21)11-19)30-13-23-10-22-9-18(3-5-20(22)12-29-23)25-15-28-14-24(31-25)17-1-2-17/h3-6,9-12,14-15,17H,1-2,7-8,13,16H2,(H,30,32)
InChIKeyMKQGOECSPIMUBL-UHFFFAOYSA-N
XLogP3.80
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[[2-(5-cyclopropyloxy-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544845
N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545210
N-[[2-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691
N-[[2-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544666
N-[[2-(6-cyclopropyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544586
N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544579
N-[[2-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544825
N-[[2-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544710
N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544849
N-[[2-(3-cyclopropylphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxamide
CID 170544566
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 N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544975) is N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2cc(-c3cncc(C4CC4)n3)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2.
What is the InChIKey of N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is MKQGOECSPIMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c32-27(19-4-6-21-16-35-7-8-36(33,34)26(21)11-19)30-13-23-10-22-9-18(3-5-20(22)12-29-23)25-15-28-14-24(31-25)17-1-2-17/h3-6,9-12,14-15,17H,1-2,7-8,13,16H2,(H,30,32).
What are the key properties of N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).