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

C29H30FN5O2 — CID 67891979

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

[4-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67891979) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-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-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 67891979
• Molecular Formula: C29H30FN5O2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.24
• IUPAC Name: [4-(2-fluorophenyl)piperazin-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)N3CCN(c5ccccc5F)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C29H30FN5O2/c1-19-15-22(21-7-8-25-26(17-21)32-20(2)31-25)16-23-18-35(13-14-37-28(19)23)29(36)34-11-9-33(10-12-34)27-6-4-3-5-24(27)30/h3-8,15-17H,9-14,18H2,1-2H3,(H,31,32)
• InChIKey: ATVJTKZIMZJEDU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-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-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67891979) is [4-(2-fluorophenyl)piperazin-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-(2-fluorophenyl)piperazin-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-(2-fluorophenyl)piperazin-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)N3CCN(c5ccccc5F)CC3)CCO4)cc2[nH]1.

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

The InChIKey is ATVJTKZIMZJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-19-15-22(21-7-8-25-26(17-21)32-20(2)31-25)16-23-18-35(13-14-37-28(19)23)29(36)34-11-9-33(10-12-34)27-6-4-3-5-24(27)30/h3-8,15-17H,9-14,18H2,1-2H3,(H,31,32).

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

[4-(2-fluorophenyl)piperazin-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 499.59 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-fluorophenyl)piperazin-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 67891979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).