2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine

C24H31NO2 — CID 137387692

About 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine

2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine (PubChem CID 137387692) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine
• PubChem CID: 137387692
• Molecular Formula: C24H31NO2
• Molecular Weight: 365.52 g/mol
• Exact Mass: 365.24
• IUPAC Name: 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine
• SMILES: CC(C)c1cc2c(cc1CCN1Cc3ccccc3OC(C)(C)C1)COC2
• InChI: InChI=1S/C24H31NO2/c1-17(2)22-12-21-15-26-14-20(21)11-18(22)9-10-25-13-19-7-5-6-8-23(19)27-24(3,4)16-25/h5-8,11-12,17H,9-10,13-16H2,1-4H3
• InChIKey: WTRHQGLTFQHIOU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine?

The IUPAC name of 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine (CID 137387692) is 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine.

What is the SMILES notation for 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine?

The canonical SMILES for 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine is CC(C)c1cc2c(cc1CCN1Cc3ccccc3OC(C)(C)C1)COC2.

What is the InChIKey of 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine?

The InChIKey is WTRHQGLTFQHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-17(2)22-12-21-15-26-14-20(21)11-18(22)9-10-25-13-19-7-5-6-8-23(19)27-24(3,4)16-25/h5-8,11-12,17H,9-10,13-16H2,1-4H3.

What are the key properties of 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine?

2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 365.52 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[2-(6-propan-2-yl-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 137387692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).