[4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H28ClN5O2 — CID 68789164

About [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 68789164) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 68789164
• Molecular Formula: C30H28ClN5O2
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.19
• IUPAC Name: [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: CCC(c1ccc(Cl)cc1)c1cn[nH]c1C(=O)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
• InChI: InChI=1S/C30H28ClN5O2/c1-3-24(19-4-8-23(31)9-5-19)25-16-32-35-29(25)30(37)36-12-13-38-28-11-7-20(14-22(28)17-36)21-6-10-26-27(15-21)34-18(2)33-26/h4-11,14-16,24H,3,12-13,17H2,1-2H3,(H,32,35)(H,33,34)
• InChIKey: KZEUBVCPCMWZEY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 68789164) is [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCC(c1ccc(Cl)cc1)c1cn[nH]c1C(=O)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1.

What is the InChIKey of [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is KZEUBVCPCMWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2/c1-3-24(19-4-8-23(31)9-5-19)25-16-32-35-29(25)30(37)36-12-13-38-28-11-7-20(14-22(28)17-36)21-6-10-26-27(15-21)34-18(2)33-26/h4-11,14-16,24H,3,12-13,17H2,1-2H3,(H,32,35)(H,33,34).

What are the key properties of [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 526.04 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-chlorophenyl)propyl]-1H-pyrazol-5-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 68789164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).