1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

C21H27N3O2 — CID 110807993

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O2/c1-16-14-19(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyCOWVLUHWJJBTAQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.56
Rot. Bonds3

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110807993) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110807993
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O2/c1-16-14-19(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyCOWVLUHWJJBTAQ-UHFFFAOYSA-N
XLogP2.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110808027
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110802364
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110815046
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110807993) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(CC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(C)n1C.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is COWVLUHWJJBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-14-19(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110807993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).