2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H23N3O3 — CID 110816888

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C20H23N3O3/c24-19(13-15-2-3-18-16(12-15)5-11-26-18)22-7-1-8-23(10-9-22)20(25)17-4-6-21-14-17/h2-4,6,12,14,21H,1,5,7-11,13H2
InChIKeyVRHXEKFXTUMABH-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.87
Rot. Bonds3

About 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816888) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816888
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C20H23N3O3/c24-19(13-15-2-3-18-16(12-15)5-11-26-18)22-7-1-8-23(10-9-22)20(25)17-4-6-21-14-17/h2-4,6,12,14,21H,1,5,7-11,13H2
InChIKeyVRHXEKFXTUMABH-UHFFFAOYSA-N
XLogP1.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815539
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816528
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110814649
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815795
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110816888) is 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc2c(c1)CCO2)N1CCCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VRHXEKFXTUMABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-19(13-15-2-3-18-16(12-15)5-11-26-18)22-7-1-8-23(10-9-22)20(25)17-4-6-21-14-17/h2-4,6,12,14,21H,1,5,7-11,13H2.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).