6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one

C25H22N6O3S — CID 11948596

IUPAC6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCN(C(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2n1
InChIInChI=1S/C25H22N6O3S/c1-34-23-5-3-18-24(28-23)20(6-9-26-18)31-13-16-7-10-30(11-8-17(16)29-31)25(33)15-2-4-21-19(12-15)27-22(32)14-35-21/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,27,32)
InChIKeyMEWBRORRZUJPJW-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.11
Rot. Bonds3

About 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one

6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 11948596) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID11948596
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCN(C(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2n1
InChIInChI=1S/C25H22N6O3S/c1-34-23-5-3-18-24(28-23)20(6-9-26-18)31-13-16-7-10-30(11-8-17(16)29-31)25(33)15-2-4-21-19(12-15)27-22(32)14-35-21/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,27,32)
InChIKeyMEWBRORRZUJPJW-UHFFFAOYSA-N
XLogP3.11
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one (CID 11948596) is 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(-n3cc4c(n3)CCN(C(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2n1.
What is the InChIKey of 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is MEWBRORRZUJPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-34-23-5-3-18-24(28-23)20(6-9-26-18)31-13-16-7-10-30(11-8-17(16)29-31)25(33)15-2-4-21-19(12-15)27-22(32)14-35-21/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,27,32).
What are the key properties of 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 486.56 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 11948596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).