4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one

C17H22N6O2 — CID 56866890

IUPAC4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)Cn2cnnn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H22N6O2/c1-2-15-11-21(17(25)12-22-13-18-19-20-22)9-8-16(24)23(15)10-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
InChIKeyQBYSQYJKJUQBJR-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.71
Rot. Bonds5

About 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 56866890) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
PubChem CID56866890
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)Cn2cnnn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H22N6O2/c1-2-15-11-21(17(25)12-22-13-18-19-20-22)9-8-16(24)23(15)10-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
InChIKeyQBYSQYJKJUQBJR-UHFFFAOYSA-N
XLogP0.71
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
CID 56873090
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one (CID 56866890) is 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one is CCC1CN(C(=O)Cn2cnnn2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is QBYSQYJKJUQBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-2-15-11-21(17(25)12-22-13-18-19-20-22)9-8-16(24)23(15)10-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3.
What are the key properties of 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 342.40 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56866890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).