2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C17H25N3O2 — CID 131694787

IUPAC2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC1CCn2nccc2CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C17H25N3O2/c1-22-13-16-8-10-20-15(7-9-18-20)12-19(16)17(21)11-14-5-3-2-4-6-14/h5,7,9,16H,2-4,6,8,10-13H2,1H3
InChIKeyUMVLZRWWBSPGSO-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.52
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 131694787) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID131694787
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC1CCn2nccc2CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C17H25N3O2/c1-22-13-16-8-10-20-15(7-9-18-20)12-19(16)17(21)11-14-5-3-2-4-6-14/h5,7,9,16H,2-4,6,8,10-13H2,1H3
InChIKeyUMVLZRWWBSPGSO-UHFFFAOYSA-N
XLogP2.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 131694787) is 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is COCC1CCn2nccc2CN1C(=O)CC1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is UMVLZRWWBSPGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-22-13-16-8-10-20-15(7-9-18-20)12-19(16)17(21)11-14-5-3-2-4-6-14/h5,7,9,16H,2-4,6,8,10-13H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 303.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 131694787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).