1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone

C14H20N2O — CID 14944940

IUPAC1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
SMILESCC(=O)N1C/C=C2/C=CC=CC2CN(C)CC1
InChIInChI=1S/C14H20N2O/c1-12(17)16-8-7-13-5-3-4-6-14(13)11-15(2)9-10-16/h3-7,14H,8-11H2,1-2H3/b13-7-
InChIKeyBUJWZKSHSIEGII-QPEQYQDCSA-N
MW232.33 g/mol
LogP1.45
Rot. Bonds

About 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone

1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone (PubChem CID 14944940) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
PubChem CID14944940
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
SMILESCC(=O)N1C/C=C2/C=CC=CC2CN(C)CC1
InChIInChI=1S/C14H20N2O/c1-12(17)16-8-7-13-5-3-4-6-14(13)11-15(2)9-10-16/h3-7,14H,8-11H2,1-2H3/b13-7-
InChIKeyBUJWZKSHSIEGII-QPEQYQDCSA-N
XLogP1.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The IUPAC name of 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone (CID 14944940) is 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone.
What is the SMILES notation for 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The canonical SMILES for 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone is CC(=O)N1C/C=C2/C=CC=CC2CN(C)CC1.
What is the InChIKey of 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The InChIKey is BUJWZKSHSIEGII-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(17)16-8-7-13-5-3-4-6-14(13)11-15(2)9-10-16/h3-7,14H,8-11H2,1-2H3/b13-7-.
What are the key properties of 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone has a molecular weight of 232.33 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone is sourced from PubChem (CID 14944940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).