[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

C32H29N3O4S — CID 45166592

About [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 45166592) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 45166592
• Molecular Formula: C32H29N3O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.19
• IUPAC Name: [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
• SMILES: O=C(c1cccc(Cn2cccn2)c1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OC2CCOC2)C1
• InChI: InChI=1S/C32H29N3O4S/c36-32(23-6-3-5-22(15-23)18-35-11-4-10-33-35)34-12-14-38-31-25(19-34)16-24(17-29(31)39-26-9-13-37-20-26)28-21-40-30-8-2-1-7-27(28)30/h1-8,10-11,15-17,21,26H,9,12-14,18-20H2
• InChIKey: ACLVPVYUEOXSNA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (CID 45166592) is [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is O=C(c1cccc(Cn2cccn2)c1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OC2CCOC2)C1.

What is the InChIKey of [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?

The InChIKey is ACLVPVYUEOXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S/c36-32(23-6-3-5-22(15-23)18-35-11-4-10-33-35)34-12-14-38-31-25(19-34)16-24(17-29(31)39-26-9-13-37-20-26)28-21-40-30-8-2-1-7-27(28)30/h1-8,10-11,15-17,21,26H,9,12-14,18-20H2.

What are the key properties of [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?

[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 551.67 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 45166592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).