[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C25H25N3O3S — CID 42688823

About [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 42688823) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
• PubChem CID: 42688823
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
• SMILES: COc1ccc2c(c1)C(N1CCCN(C(=O)c3cccs3)CC1)=Nc1ccc(C)cc1O2
• InChI: InChI=1S/C25H25N3O3S/c1-17-6-8-20-22(15-17)31-21-9-7-18(30-2)16-19(21)24(26-20)27-10-4-11-28(13-12-27)25(29)23-5-3-14-32-23/h3,5-9,14-16H,4,10-13H2,1-2H3
• InChIKey: ZGDGQYAIHAOORM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The IUPAC name of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 42688823) is [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is COc1ccc2c(c1)C(N1CCCN(C(=O)c3cccs3)CC1)=Nc1ccc(C)cc1O2.

What is the InChIKey of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The InChIKey is ZGDGQYAIHAOORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-6-8-20-22(15-17)31-21-9-7-18(30-2)16-19(21)24(26-20)27-10-4-11-28(13-12-27)25(29)23-5-3-14-32-23/h3,5-9,14-16H,4,10-13H2,1-2H3.

What are the key properties of [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 447.56 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42688823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).