2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C17H26N4O2 — CID 131694735

IUPAC2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOCc1nnc2n1CCN(C(=O)CC1=CCCCC1)C(C)C2
InChIInChI=1S/C17H26N4O2/c1-13-10-15-18-19-16(12-23-2)21(15)9-8-20(13)17(22)11-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3
InChIKeyTUBPQMOJVWGYOM-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.09
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 131694735) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID131694735
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOCc1nnc2n1CCN(C(=O)CC1=CCCCC1)C(C)C2
InChIInChI=1S/C17H26N4O2/c1-13-10-15-18-19-16(12-23-2)21(15)9-8-20(13)17(22)11-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3
InChIKeyTUBPQMOJVWGYOM-UHFFFAOYSA-N
XLogP2.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone with MolForge

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Related Compounds

2-(1-cyclohexenyl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
CID 91922611
2-(1-Cyclohexenyl)-N~1~-methyl-N~1~-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-A]azepin-7-YL)acetamide
CID 91922642
2-(Cyclohexen-1-yl)-1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 26357627
N-{1-[7-(1-cyclohexen-1-ylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
CID 45214618
N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 26356201
N-[(1R)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 26356204
Cyclopent-3-en-1-yl-[3-(methoxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 97405389
2-(cyclohexen-1-yl)-1-[(8R)-3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 129543678
2-(cyclohexen-1-yl)-1-[(8S)-3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 129543679
cyclohexen-1-yl-[(8R)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 129544001
cyclohexen-1-yl-[(8S)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 129544002
cyclohexen-1-yl-[(8R)-3-(ethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 129544591

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 131694735) is 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is COCc1nnc2n1CCN(C(=O)CC1=CCCCC1)C(C)C2.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is TUBPQMOJVWGYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13-10-15-18-19-16(12-23-2)21(15)9-8-20(13)17(22)11-14-6-4-3-5-7-14/h6,13H,3-5,7-12H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 131694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).