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

C26H22ClN5O4S — CID 170544909

IUPAC6-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
SMILESO=C(NCc1cc2nc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C26H22ClN5O4S/c27-20-7-17(8-25-19(20)14-36-5-6-37(25,34)35)26(33)30-11-18-9-22-16(10-29-18)3-4-21(31-22)24-13-28-12-23(32-24)15-1-2-15/h3-4,7-10,12-13,15H,1-2,5-6,11,14H2,(H,30,33)
InChIKeyFFXHBIKXVXWFDF-UHFFFAOYSA-N
MW536.01 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 170544909) has the molecular formula C26H22ClN5O4S and a molecular weight of 536.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID170544909
Molecular FormulaC26H22ClN5O4S
Molecular Weight536.01 g/mol
Exact Mass535.11
IUPAC Name6-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
SMILESO=C(NCc1cc2nc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C26H22ClN5O4S/c27-20-7-17(8-25-19(20)14-36-5-6-37(25,34)35)26(33)30-11-18-9-22-16(10-29-18)3-4-21(31-22)24-13-28-12-23(32-24)15-1-2-15/h3-4,7-10,12-13,15H,1-2,5-6,11,14H2,(H,30,33)
InChIKeyFFXHBIKXVXWFDF-UHFFFAOYSA-N
XLogP3.85
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[[6-(6-cyclopropylpyrazin-2-yl)isoquinolin-3-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544975
4-chloro-N-[[2-(6-cyclopropylpyrazin-2-yl)-1,6-naphthyridin-7-yl]methyl]-3-fluoro-5-methylsulfonylbenzamide
CID 170545018
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-[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
(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
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-(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-[(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-[(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,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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cc2nc(-c3cncc(C4CC4)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)CCOC2.
What is the InChIKey of 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?
The InChIKey is FFXHBIKXVXWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S/c27-20-7-17(8-25-19(20)14-36-5-6-37(25,34)35)26(33)30-11-18-9-22-16(10-29-18)3-4-21(31-22)24-13-28-12-23(32-24)15-1-2-15/h3-4,7-10,12-13,15H,1-2,5-6,11,14H2,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 536.01 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170544909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).