[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone

C23H27N7O — CID 143688626

About [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 143688626) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 143688626
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4c(n3)CCCC4)CC2)c1
• InChI: InChI=1S/C23H27N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h7-10,15-16H,2-6,11-14H2,1H3
• InChIKey: AGEXWDHTWOFQCO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone (CID 143688626) is [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4c(n3)CCCC4)CC2)c1.

What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone?

The InChIKey is AGEXWDHTWOFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h7-10,15-16H,2-6,11-14H2,1H3.

What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone?

[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 417.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 143688626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).