(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C13H16ClF3N2O — CID 160683879

IUPAC(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCl.O=c1cc(CC(F)(F)F)cc2n1CC1CNC[C@@H]2C1
InChIInChI=1S/C13H15F3N2O.ClH/c14-13(15,16)4-8-2-11-10-1-9(5-17-6-10)7-18(11)12(19)3-8;/h2-3,9-10,17H,1,4-7H2;1H/t9?,10-;/m0./s1
InChIKeyFYWGSYGSUYEJQQ-FTCYEJDNSA-N
MW308.73 g/mol
LogP2.08
Rot. Bonds1

About (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 160683879) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID160683879
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCl.O=c1cc(CC(F)(F)F)cc2n1CC1CNC[C@@H]2C1
InChIInChI=1S/C13H15F3N2O.ClH/c14-13(15,16)4-8-2-11-10-1-9(5-17-6-10)7-18(11)12(19)3-8;/h2-3,9-10,17H,1,4-7H2;1H/t9?,10-;/m0./s1
InChIKeyFYWGSYGSUYEJQQ-FTCYEJDNSA-N
XLogP2.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264048
(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
N-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]methyl]acetamide
CID 146646317
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(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
(1S)-4-bromo-5-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 153497059
(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
(1R,9S)-3,5-ditritio-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 53321937
(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171325564
(1R,9S)-4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500864
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 160683879) is (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is Cl.O=c1cc(CC(F)(F)F)cc2n1CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is FYWGSYGSUYEJQQ-FTCYEJDNSA-N. The full InChI is InChI=1S/C13H15F3N2O.ClH/c14-13(15,16)4-8-2-11-10-1-9(5-17-6-10)7-18(11)12(19)3-8;/h2-3,9-10,17H,1,4-7H2;1H/t9?,10-;/m0./s1.
What are the key properties of (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 308.73 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 160683879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).