1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

C23H25N5O3 — CID 42918290

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 42918290) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
• PubChem CID: 42918290
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
• SMILES: Cc1ccccc1-c1nnn(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)n1
• InChI: InChI=1S/C23H25N5O3/c1-16-6-2-3-7-18(16)23-24-26-28(25-23)15-22(29)27-11-4-8-19(27)17-9-10-20-21(14-17)31-13-5-12-30-20/h2-3,6-7,9-10,14,19H,4-5,8,11-13,15H2,1H3
• InChIKey: GWMWWRLYEPOMBQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?

The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (CID 42918290) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.

What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccccc1-c1nnn(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)n1.

What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?

The InChIKey is GWMWWRLYEPOMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16-6-2-3-7-18(16)23-24-26-28(25-23)15-22(29)27-11-4-8-19(27)17-9-10-20-21(14-17)31-13-5-12-30-20/h2-3,6-7,9-10,14,19H,4-5,8,11-13,15H2,1H3.

What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 419.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 42918290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).