(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C17H23N5OS — CID 97420365

IUPAC(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C17H23N5OS/c1-12-3-4-17(20-19-12)22-8-14-7-21(5-6-23-16(14)10-22)9-15-11-24-13(2)18-15/h3-4,11,14,16H,5-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyWMCJSORWZSWDNN-GOEBONIOSA-N
MW345.47 g/mol
LogP1.89
Rot. Bonds3

About (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420365) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420365
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C17H23N5OS/c1-12-3-4-17(20-19-12)22-8-14-7-21(5-6-23-16(14)10-22)9-15-11-24-13(2)18-15/h3-4,11,14,16H,5-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyWMCJSORWZSWDNN-GOEBONIOSA-N
XLogP1.89
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420365) is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccc(N2C[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)nn1.
What is the InChIKey of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is WMCJSORWZSWDNN-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-3-4-17(20-19-12)22-8-14-7-21(5-6-23-16(14)10-22)9-15-11-24-13(2)18-15/h3-4,11,14,16H,5-10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 345.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).