1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one

C15H16F3N3O2 — CID 167172770

IUPAC1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(C)(O)[C@@H]2C1
InChIInChI=1S/C15H16F3N3O2/c1-3-12(22)20-4-5-21-11(8-20)14(2,23)10-6-9(15(16,17)18)7-19-13(10)21/h3,6-7,11,23H,1,4-5,8H2,2H3/t11-,14?/m0/s1
InChIKeyKFXSLWXUQKWQAQ-ZSOXZCCMSA-N
MW327.31 g/mol
LogP1.52
Rot. Bonds1

About 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one

1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one (PubChem CID 167172770) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one
PubChem CID167172770
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(C)(O)[C@@H]2C1
InChIInChI=1S/C15H16F3N3O2/c1-3-12(22)20-4-5-21-11(8-20)14(2,23)10-6-9(15(16,17)18)7-19-13(10)21/h3,6-7,11,23H,1,4-5,8H2,2H3/t11-,14?/m0/s1
InChIKeyKFXSLWXUQKWQAQ-ZSOXZCCMSA-N
XLogP1.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one with MolForge

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Related Compounds

(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
1-[(6aR)-5-hydroxy-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]prop-2-en-1-one
CID 167172778
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
1-[9-methyl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172894
5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine
CID 167173346
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 172890042
3-[(2S)-2-aminopropoxy]-1-[5,5-difluoro-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-8-yl]propan-1-one
CID 167173497
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 172888258
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one?
The IUPAC name of 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one (CID 167172770) is 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(C)(O)[C@@H]2C1.
What is the InChIKey of 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one?
The InChIKey is KFXSLWXUQKWQAQ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-3-12(22)20-4-5-21-11(8-20)14(2,23)10-6-9(15(16,17)18)7-19-13(10)21/h3,6-7,11,23H,1,4-5,8H2,2H3/t11-,14?/m0/s1.
What are the key properties of 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one?
1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one has a molecular weight of 327.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one is sourced from PubChem (CID 167172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).