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

C24H27N5O3 — CID 42893053

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone (PubChem CID 42893053) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
• PubChem CID: 42893053
• Molecular Formula: C24H27N5O3
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.21
• IUPAC Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
• SMILES: CCc1ccc(-c2nnn(CC(=O)N3CCCC3c3ccc4c(c3)OCCCO4)n2)cc1
• InChI: InChI=1S/C24H27N5O3/c1-2-17-6-8-18(9-7-17)24-25-27-29(26-24)16-23(30)28-12-3-5-20(28)19-10-11-21-22(15-19)32-14-4-13-31-21/h6-11,15,20H,2-5,12-14,16H2,1H3
• InChIKey: CLUNGLSBNJNEPX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.43
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-(4-ethylphenyl)tetrazol-2-yl]ethanone?

The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone (CID 42893053) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)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-(4-ethylphenyl)tetrazol-2-yl]ethanone?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone is CCc1ccc(-c2nnn(CC(=O)N3CCCC3c3ccc4c(c3)OCCCO4)n2)cc1.

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

The InChIKey is CLUNGLSBNJNEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-2-17-6-8-18(9-7-17)24-25-27-29(26-24)16-23(30)28-12-3-5-20(28)19-10-11-21-22(15-19)32-14-4-13-31-21/h6-11,15,20H,2-5,12-14,16H2,1H3.

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 433.51 g/mol, XLogP of 3.43, 5 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-(4-ethylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 42893053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).