[4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H31ClN4O3 — CID 57344972

About [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57344972) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 57344972
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(Oc5ccc(Cl)cc5)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C30H31ClN4O3/c1-19-15-22(21-3-8-27-28(17-21)33-20(2)32-27)16-23-18-35(13-14-37-29(19)23)30(36)34-11-9-26(10-12-34)38-25-6-4-24(31)5-7-25/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,32,33)
• InChIKey: FORSPWQXFBHTDX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57344972) is [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(Oc5ccc(Cl)cc5)CC3)CCO4)cc2[nH]1.

What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is FORSPWQXFBHTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-19-15-22(21-3-8-27-28(17-21)33-20(2)32-27)16-23-18-35(13-14-37-29(19)23)30(36)34-11-9-26(10-12-34)38-25-6-4-24(31)5-7-25/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,32,33).

What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 531.06 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57344972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).