(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C12H12BrF3N2O — CID 153497059

IUPAC(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C(F)(F)F)c(Br)cc2n1CC1CNC[C@@H]2C1
InChIInChI=1S/C12H12BrF3N2O/c13-8-2-9-7-1-6(3-17-4-7)5-18(9)11(19)10(8)12(14,15)16/h2,6-7,17H,1,3-5H2/t6?,7-/m0/s1
InChIKeyCGMWYBOZPGNPIF-MLWJPKLSSA-N
MW337.14 g/mol
LogP2.34
Rot. Bonds

About (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 153497059) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID153497059
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C(F)(F)F)c(Br)cc2n1CC1CNC[C@@H]2C1
InChIInChI=1S/C12H12BrF3N2O/c13-8-2-9-7-1-6(3-17-4-7)5-18(9)11(19)10(8)12(14,15)16/h2,6-7,17H,1,3-5H2/t6?,7-/m0/s1
InChIKeyCGMWYBOZPGNPIF-MLWJPKLSSA-N
XLogP2.34
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(1S)-5-bromo-4-(methylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;methane
CID 158889288
(1R,9S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264048
(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 160683879
5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 68572453
(1R,9S)-4-(fluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264022
(1R,9S)-4-(aminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264046
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709332
(1R,9S)-3,5-ditritio-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 53321937
(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644698
(1R,9S)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710182

Frequently Asked Questions

What is the IUPAC name of (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 153497059) is (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(C(F)(F)F)c(Br)cc2n1CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CGMWYBOZPGNPIF-MLWJPKLSSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c13-8-2-9-7-1-6(3-17-4-7)5-18(9)11(19)10(8)12(14,15)16/h2,6-7,17H,1,3-5H2/t6?,7-/m0/s1.
What are the key properties of (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 337.14 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 153497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).