1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone

C25H26N6O3 — CID 42852327

About 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42852327) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 42852327
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
• SMILES: CC(C)c1nnc2c3ccccc3nc(N3CCCN(C(=O)c4ccc5c(c4)OCO5)CC3)n12
• InChI: InChI=1S/C25H26N6O3/c1-16(2)22-27-28-23-18-6-3-4-7-19(18)26-25(31(22)23)30-11-5-10-29(12-13-30)24(32)17-8-9-20-21(14-17)34-15-33-20/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3
• InChIKey: FEVZBWKWULQUEW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (CID 42852327) is 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is CC(C)c1nnc2c3ccccc3nc(N3CCCN(C(=O)c4ccc5c(c4)OCO5)CC3)n12.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?

The InChIKey is FEVZBWKWULQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16(2)22-27-28-23-18-6-3-4-7-19(18)26-25(31(22)23)30-11-5-10-29(12-13-30)24(32)17-8-9-20-21(14-17)34-15-33-20/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3.

What are the key properties of 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42852327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).