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

C22H23FN6O3 — CID 56574088

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone (PubChem CID 56574088) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone
• PubChem CID: 56574088
• Molecular Formula: C22H23FN6O3
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.18
• IUPAC Name: 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone
• SMILES: O=C(CNc1cc(-n2cnnn2)ccc1F)N1CCCC1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H23FN6O3/c23-17-6-5-16(29-14-25-26-27-29)12-18(17)24-13-22(30)28-8-1-3-19(28)15-4-7-20-21(11-15)32-10-2-9-31-20/h4-7,11-12,14,19,24H,1-3,8-10,13H2
• InChIKey: KQCVLVMKKCNRJD-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone (CID 56574088) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone.

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

The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone is O=C(CNc1cc(-n2cnnn2)ccc1F)N1CCCC1c1ccc2c(c1)OCCCO2.

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

The InChIKey is KQCVLVMKKCNRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c23-17-6-5-16(29-14-25-26-27-29)12-18(17)24-13-22(30)28-8-1-3-19(28)15-4-7-20-21(11-15)32-10-2-9-31-20/h4-7,11-12,14,19,24H,1-3,8-10,13H2.

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone has a molecular weight of 438.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-fluoro-5-(tetrazol-1-yl)anilino]ethanone is sourced from PubChem (CID 56574088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).