[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H25ClN6O2 — CID 123534011

About [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 123534011) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 123534011
• Molecular Formula: C23H25ClN6O2
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.17
• IUPAC Name: [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4c(o3)=CCC(Cl)C=4)CCC2C)c1
• InChI: InChI=1S/C23H25ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3,5-6,8-9,13-14,16-17H,4,7,10-12H2,1-2H3
• InChIKey: KDDIOXSVJVOINS-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 123534011) is [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4c(o3)=CCC(Cl)C=4)CCC2C)c1.

What is the InChIKey of [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is KDDIOXSVJVOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3,5-6,8-9,13-14,16-17H,4,7,10-12H2,1-2H3.

What are the key properties of [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 452.95 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123534011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).