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

C15H16F3N3O2 — CID 167172778

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(O)C[C@@H]2C1
InChIInChI=1S/C15H16F3N3O2/c1-2-13(23)20-3-4-21-10(8-20)6-12(22)11-5-9(15(16,17)18)7-19-14(11)21/h2,5,7,10,12,22H,1,3-4,6,8H2/t10-,12?/m1/s1
InChIKeyAMLIBLKBFDZNQB-RWANSRKNSA-N
MW327.31 g/mol
LogP1.74
Rot. Bonds1

About 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

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 (PubChem CID 167172778) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167172778
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(O)C[C@@H]2C1
InChIInChI=1S/C15H16F3N3O2/c1-2-13(23)20-3-4-21-10(8-20)6-12(22)11-5-9(15(16,17)18)7-19-14(11)21/h2,5,7,10,12,22H,1,3-4,6,8H2/t10-,12?/m1/s1
InChIKeyAMLIBLKBFDZNQB-RWANSRKNSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

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
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-[(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-[(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
(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
(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
CID 172543334
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167173521
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
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
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(O)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is AMLIBLKBFDZNQB-RWANSRKNSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-2-13(23)20-3-4-21-10(8-20)6-12(22)11-5-9(15(16,17)18)7-19-14(11)21/h2,5,7,10,12,22H,1,3-4,6,8H2/t10-,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 327.31 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167172778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).