2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine

C25H27N7O — CID 67065795

IUPAC2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine
SMILESCC(C)c1nc(-c2cc3n(n2)-c2cc(C4CN(Cc5ccncc5)C4)ccc2OCC3)n[nH]1
InChIInChI=1S/C25H27N7O/c1-16(2)24-27-25(29-28-24)21-12-20-7-10-33-23-4-3-18(11-22(23)32(20)30-21)19-14-31(15-19)13-17-5-8-26-9-6-17/h3-6,8-9,11-12,16,19H,7,10,13-15H2,1-2H3,(H,27,28,29)
InChIKeyRTECOWJFGAGYFD-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.71
Rot. Bonds5

About 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine

2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine (PubChem CID 67065795) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine
PubChem CID67065795
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine
SMILESCC(C)c1nc(-c2cc3n(n2)-c2cc(C4CN(Cc5ccncc5)C4)ccc2OCC3)n[nH]1
InChIInChI=1S/C25H27N7O/c1-16(2)24-27-25(29-28-24)21-12-20-7-10-33-23-4-3-18(11-22(23)32(20)30-21)19-14-31(15-19)13-17-5-8-26-9-6-17/h3-6,8-9,11-12,16,19H,7,10,13-15H2,1-2H3,(H,27,28,29)
InChIKeyRTECOWJFGAGYFD-UHFFFAOYSA-N
XLogP3.71
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine?
The IUPAC name of 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine (CID 67065795) is 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine.
What is the SMILES notation for 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine?
The canonical SMILES for 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine is CC(C)c1nc(-c2cc3n(n2)-c2cc(C4CN(Cc5ccncc5)C4)ccc2OCC3)n[nH]1.
What is the InChIKey of 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine?
The InChIKey is RTECOWJFGAGYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-16(2)24-27-25(29-28-24)21-12-20-7-10-33-23-4-3-18(11-22(23)32(20)30-21)19-14-31(15-19)13-17-5-8-26-9-6-17/h3-6,8-9,11-12,16,19H,7,10,13-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine?
2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine has a molecular weight of 441.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine is sourced from PubChem (CID 67065795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).