[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone

C28H23Cl3N6O — CID 46063878

About [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone

[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 46063878) has the molecular formula C28H23Cl3N6O and a molecular weight of 565.89 g/mol. Its IUPAC name is [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
• PubChem CID: 46063878
• Molecular Formula: C28H23Cl3N6O
• Molecular Weight: 565.89 g/mol
• Exact Mass: 564.10
• IUPAC Name: [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
• SMILES: Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCCN(C(=O)c5ccc(Cl)c(Cl)c5)CC4)n23)c1
• InChI: InChI=1S/C28H23Cl3N6O/c1-17-4-2-5-18(14-17)25-33-34-26-21-8-7-20(29)16-24(21)32-28(37(25)26)36-11-3-10-35(12-13-36)27(38)19-6-9-22(30)23(31)15-19/h2,4-9,14-16H,3,10-13H2,1H3
• InChIKey: PDTNUEUAJBTLMI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.89
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone?

The IUPAC name of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone (CID 46063878) is [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone.

What is the SMILES notation for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone?

The canonical SMILES for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone is Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCCN(C(=O)c5ccc(Cl)c(Cl)c5)CC4)n23)c1.

What is the InChIKey of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone?

The InChIKey is PDTNUEUAJBTLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6O/c1-17-4-2-5-18(14-17)25-33-34-26-21-8-7-20(29)16-24(21)32-28(37(25)26)36-11-3-10-35(12-13-36)27(38)19-6-9-22(30)23(31)15-19/h2,4-9,14-16H,3,10-13H2,1H3.

What are the key properties of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone?

[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 565.89 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 46063878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).