2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C21H26N4O2 — CID 91922556

IUPAC2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(CC1=CCCCC1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C21H26N4O2/c26-20(15-17-7-3-1-4-8-17)23-12-11-19-22-25(21(27)24(19)14-13-23)16-18-9-5-2-6-10-18/h2,5-7,9-10H,1,3-4,8,11-16H2
InChIKeyHDXVJABRERKGNN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.37
Rot. Bonds4

About 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922556) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922556
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(CC1=CCCCC1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C21H26N4O2/c26-20(15-17-7-3-1-4-8-17)23-12-11-19-22-25(21(27)24(19)14-13-23)16-18-9-5-2-6-10-18/h2,5-7,9-10H,1,3-4,8,11-16H2
InChIKeyHDXVJABRERKGNN-UHFFFAOYSA-N
XLogP2.37
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91922523
1-benzyl-8-[2-(cyclohexen-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 26344303
7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910707
2-(cyclopenten-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57050703
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 75526882
1-[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 46092198
2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
CID 91910686
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
CID 62937679
6-[2-(cyclohexen-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175104
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707162
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922556) is 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(CC1=CCCCC1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1.
What is the InChIKey of 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is HDXVJABRERKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(15-17-7-3-1-4-8-17)23-12-11-19-22-25(21(27)24(19)14-13-23)16-18-9-5-2-6-10-18/h2,5-7,9-10H,1,3-4,8,11-16H2.
What are the key properties of 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 366.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).