1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine

C17H23NO3 — CID 77092608

About 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine

1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine (PubChem CID 77092608) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• PubChem CID: 77092608
• Molecular Formula: C17H23NO3
• Molecular Weight: 289.38 g/mol
• Exact Mass: 289.17
• IUPAC Name: 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• SMILES: COc1cc2c(cc1CN1CC=C(C)CC1)OCCCO2
• InChI: InChI=1S/C17H23NO3/c1-13-4-6-18(7-5-13)12-14-10-16-17(11-15(14)19-2)21-9-3-8-20-16/h4,10-11H,3,5-9,12H2,1-2H3
• InChIKey: WFHRIFGHQXVYHW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.38
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine?

The IUPAC name of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine (CID 77092608) is 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine?

The canonical SMILES for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine is COc1cc2c(cc1CN1CC=C(C)CC1)OCCCO2.

What is the InChIKey of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine?

The InChIKey is WFHRIFGHQXVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-4-6-18(7-5-13)12-14-10-16-17(11-15(14)19-2)21-9-3-8-20-16/h4,10-11H,3,5-9,12H2,1-2H3.

What are the key properties of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine?

1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 289.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 77092608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).