5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one

C13H14F3N3O — CID 11507491

IUPAC5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2N2CCNCC12
InChIInChI=1S/C13H14F3N3O/c1-18-11-7-17-4-5-19(11)10-3-2-8(13(14,15)16)6-9(10)12(18)20/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyBPNWVQZBSWULNV-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.53
Rot. Bonds

About 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one

5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one (PubChem CID 11507491) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one.

Molecular Properties

Compound Name5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one
PubChem CID11507491
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2N2CCNCC12
InChIInChI=1S/C13H14F3N3O/c1-18-11-7-17-4-5-19(11)10-3-2-8(13(14,15)16)6-9(10)12(18)20/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyBPNWVQZBSWULNV-UHFFFAOYSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one?
The IUPAC name of 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one (CID 11507491) is 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one.
What is the SMILES notation for 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one?
The canonical SMILES for 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one is CN1C(=O)c2cc(C(F)(F)F)ccc2N2CCNCC12.
What is the InChIKey of 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one?
The InChIKey is BPNWVQZBSWULNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-18-11-7-17-4-5-19(11)10-3-2-8(13(14,15)16)6-9(10)12(18)20/h2-3,6,11,17H,4-5,7H2,1H3.
What are the key properties of 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one?
5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one has a molecular weight of 285.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one is sourced from PubChem (CID 11507491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).