4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

C13H15F3N2O2 — CID 42598985

IUPAC4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCOC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-7-4-9-10(5-8(7)2)18-12(19,13(14,15)16)6-11(17-9)20-3/h4-5,18-19H,6H2,1-3H3
InChIKeyPDANQCYZGRFEBV-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.05
Rot. Bonds

About 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (PubChem CID 42598985) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
PubChem CID42598985
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCOC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-7-4-9-10(5-8(7)2)18-12(19,13(14,15)16)6-11(17-9)20-3/h4-5,18-19H,6H2,1-3H3
InChIKeyPDANQCYZGRFEBV-UHFFFAOYSA-N
XLogP3.05
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1H-Benzo[b]1,4-diazepin-2(3H)-one, 4-trifluoromethyl-7,8-dimethyl-
CID 611848
4-Ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 42598747
4-Methoxy-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 42598748
(2R)-4-methoxy-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 102089657

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The IUPAC name of 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (CID 42598985) is 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.
What is the SMILES notation for 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The canonical SMILES for 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is COC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The InChIKey is PDANQCYZGRFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-7-4-9-10(5-8(7)2)18-12(19,13(14,15)16)6-11(17-9)20-3/h4-5,18-19H,6H2,1-3H3.
What are the key properties of 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol has a molecular weight of 288.27 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 42598985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).