7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H24N2O3S — CID 122180251

About 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180251) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 122180251
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cn1
• InChI: InChI=1S/C25H24N2O3S/c1-28-22-12-18(21-16-31-23-6-4-3-5-20(21)23)11-19-15-27(9-10-30-25(19)22)14-17-7-8-24(29-2)26-13-17/h3-8,11-13,16H,9-10,14-15H2,1-2H3
• InChIKey: KLVVZVZZLSXXGK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 43.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180251) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cn1.

What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is KLVVZVZZLSXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-28-22-12-18(21-16-31-23-6-4-3-5-20(21)23)11-19-15-27(9-10-30-25(19)22)14-17-7-8-24(29-2)26-13-17/h3-8,11-13,16H,9-10,14-15H2,1-2H3.

What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 432.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-3-yl)-9-methoxy-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).