(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

C15H15F3N4O2 — CID 167172918

IUPAC(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
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H15F3N4O2/c1-3-12(23)21-4-5-22-11(8-21)14(24)20(2)10-6-9(15(16,17)18)7-19-13(10)22/h3,6-7,11H,1,4-5,8H2,2H3/t11-/m0/s1
InChIKeyRJUUETJQGWWDGJ-NSHDSACASA-N
MW340.31 g/mol
LogP1.28
Rot. Bonds1

About (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

(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 (PubChem CID 167172918) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167172918
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name(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
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H15F3N4O2/c1-3-12(23)21-4-5-22-11(8-21)14(24)20(2)10-6-9(15(16,17)18)7-19-13(10)22/h3,6-7,11H,1,4-5,8H2,2H3/t11-/m0/s1
InChIKeyRJUUETJQGWWDGJ-NSHDSACASA-N
XLogP1.28
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 167172768
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
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
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
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
CID 174157246
CID 174157246
4-[1-[3-[8-methyl-9-sulfanylidene-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192689
5-methyl-8-prop-2-enoyl-3-(trifluoromethyl)-9,10-dihydro-7H-pyrido[3,4-c][1,5]naphthyridin-6-one
CID 167172931
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is RJUUETJQGWWDGJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-3-12(23)21-4-5-22-11(8-21)14(24)20(2)10-6-9(15(16,17)18)7-19-13(10)22/h3,6-7,11H,1,4-5,8H2,2H3/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.31 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167172918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).