2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C19H19N7O — CID 58204717

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cn[nH]c3)cc1OCC2
InChIInChI=1S/C19H19N7O/c1-12(2)26-19(20-11-23-26)16-10-25-5-6-27-17-7-13(14-8-21-22-9-14)3-4-15(17)18(25)24-16/h3-4,7-12H,5-6H2,1-2H3,(H,21,22)
InChIKeyGNCJJRXCELYPRJ-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.17
Rot. Bonds3

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 58204717) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID58204717
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cn[nH]c3)cc1OCC2
InChIInChI=1S/C19H19N7O/c1-12(2)26-19(20-11-23-26)16-10-25-5-6-27-17-7-13(14-8-21-22-9-14)3-4-15(17)18(25)24-16/h3-4,7-12H,5-6H2,1-2H3,(H,21,22)
InChIKeyGNCJJRXCELYPRJ-UHFFFAOYSA-N
XLogP3.17
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 58204717) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cn[nH]c3)cc1OCC2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is GNCJJRXCELYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-12(2)26-19(20-11-23-26)16-10-25-5-6-27-17-7-13(14-8-21-22-9-14)3-4-15(17)18(25)24-16/h3-4,7-12H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 361.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-(1H-pyrazol-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 58204717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).