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

C28H25ClN6O2 — CID 46064169

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

[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 46064169) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 46064169
• Molecular Formula: C28H25ClN6O2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.17
• IUPAC Name: [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
• SMILES: COc1ccccc1C(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
• InChI: InChI=1S/C28H25ClN6O2/c1-37-24-14-7-4-11-21(24)27(36)33-15-8-16-34(18-17-33)28-30-23-13-6-3-10-20(23)26-32-31-25(35(26)28)19-9-2-5-12-22(19)29/h2-7,9-14H,8,15-18H2,1H3
• InChIKey: ARFBRVJQKSAQBF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone (CID 46064169) is [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone.

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

The canonical SMILES for [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1.

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

The InChIKey is ARFBRVJQKSAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c1-37-24-14-7-4-11-21(24)27(36)33-15-8-16-34(18-17-33)28-30-23-13-6-3-10-20(23)26-32-31-25(35(26)28)19-9-2-5-12-22(19)29/h2-7,9-14H,8,15-18H2,1H3.

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

[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 513.00 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 46064169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).