(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one

C18H16F3N3O — CID 167433622

IUPAC(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
SMILESCN1C(=O)[C@@H]2CN(c3ccccc3)CN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H16F3N3O/c1-22-14-8-7-12(18(19,20)21)9-15(14)24-11-23(10-16(24)17(22)25)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyDESLIDHTEQQRKF-INIZCTEOSA-N
MW347.34 g/mol
LogP3.33
Rot. Bonds1

About (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one

(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 167433622) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID167433622
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
SMILESCN1C(=O)[C@@H]2CN(c3ccccc3)CN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H16F3N3O/c1-22-14-8-7-12(18(19,20)21)9-15(14)24-11-23(10-16(24)17(22)25)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyDESLIDHTEQQRKF-INIZCTEOSA-N
XLogP3.33
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one (CID 167433622) is (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one is CN1C(=O)[C@@H]2CN(c3ccccc3)CN2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is DESLIDHTEQQRKF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-22-14-8-7-12(18(19,20)21)9-15(14)24-11-23(10-16(24)17(22)25)13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one?
(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 347.34 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 167433622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).