1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol

C18H17F3N2O — CID 70551870

IUPAC1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2O/c1-23-11-14(24)10-22-17(12-5-3-2-4-6-12)15-9-13(18(19,20)21)7-8-16(15)23/h2-9,14,24H,10-11H2,1H3/b22-17-
InChIKeyQTTATFDISZQVGI-XLNRJJMWSA-N
MW334.34 g/mol
LogP3.35
Rot. Bonds1

About 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol

1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (PubChem CID 70551870) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.

Molecular Properties

Compound Name1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
PubChem CID70551870
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H17F3N2O/c1-23-11-14(24)10-22-17(12-5-3-2-4-6-12)15-9-13(18(19,20)21)7-8-16(15)23/h2-9,14,24H,10-11H2,1H3/b22-17-
InChIKeyQTTATFDISZQVGI-XLNRJJMWSA-N
XLogP3.35
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol 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-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The IUPAC name of 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (CID 70551870) is 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.
What is the SMILES notation for 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The canonical SMILES for 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is CN1CC(O)C/N=C(/c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The InChIKey is QTTATFDISZQVGI-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-23-11-14(24)10-22-17(12-5-3-2-4-6-12)15-9-13(18(19,20)21)7-8-16(15)23/h2-9,14,24H,10-11H2,1H3/b22-17-.
What are the key properties of 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol has a molecular weight of 334.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is sourced from PubChem (CID 70551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).