7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H22N2O2S — CID 30956824

About 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 30956824) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 30956824
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2
• InChI: InChI=1S/C24H22N2O2S/c1-27-22-13-18(21-16-29-23-5-3-2-4-20(21)23)12-19-15-26(10-11-28-24(19)22)14-17-6-8-25-9-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3
• InChIKey: NVGURAVNDMDULE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 34.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 30956824) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2.

What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is NVGURAVNDMDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-27-22-13-18(21-16-29-23-5-3-2-4-20(21)23)12-19-15-26(10-11-28-24(19)22)14-17-6-8-25-9-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3.

What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?

7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 402.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 30956824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).