10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C21H20F3N3O — CID 53240926

IUPAC10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(/C=C/c3ccccc3C(F)(F)F)ccc2N1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)17-4-2-1-3-15(17)7-5-14-6-8-18-19(11-14)27-10-9-25-13-16(27)12-20(28)26-18/h1-8,11,16,25H,9-10,12-13H2,(H,26,28)/b7-5+
InChIKeyANTDVNSKJDFGGW-FNORWQNLSA-N
MW387.41 g/mol
LogP4.00
Rot. Bonds2

About 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 53240926) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID53240926
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(/C=C/c3ccccc3C(F)(F)F)ccc2N1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)17-4-2-1-3-15(17)7-5-14-6-8-18-19(11-14)27-10-9-25-13-16(27)12-20(28)26-18/h1-8,11,16,25H,9-10,12-13H2,(H,26,28)/b7-5+
InChIKeyANTDVNSKJDFGGW-FNORWQNLSA-N
XLogP4.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-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

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 53240926) is 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is O=C1CC2CNCCN2c2cc(/C=C/c3ccccc3C(F)(F)F)ccc2N1.
What is the InChIKey of 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is ANTDVNSKJDFGGW-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20F3N3O/c22-21(23,24)17-4-2-1-3-15(17)7-5-14-6-8-18-19(11-14)27-10-9-25-13-16(27)12-20(28)26-18/h1-8,11,16,25H,9-10,12-13H2,(H,26,28)/b7-5+.
What are the key properties of 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 387.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 53240926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).