(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C14H16F3N3O2 — CID 75368541

IUPAC(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@H]2CN(Cc3ccc(OC(F)(F)F)cc3)CCN12
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)22-12-3-1-10(2-4-12)8-19-5-6-20-11(9-19)7-18-13(20)21/h1-4,11H,5-9H2,(H,18,21)/t11-/m0/s1
InChIKeyHADAVHNZCRYHHH-NSHDSACASA-N
MW315.30 g/mol
LogP1.79
Rot. Bonds3

About (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 75368541) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID75368541
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@H]2CN(Cc3ccc(OC(F)(F)F)cc3)CCN12
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)22-12-3-1-10(2-4-12)8-19-5-6-20-11(9-19)7-18-13(20)21/h1-4,11H,5-9H2,(H,18,21)/t11-/m0/s1
InChIKeyHADAVHNZCRYHHH-NSHDSACASA-N
XLogP1.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 75368541) is (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NC[C@H]2CN(Cc3ccc(OC(F)(F)F)cc3)CCN12.
What is the InChIKey of (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is HADAVHNZCRYHHH-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)22-12-3-1-10(2-4-12)8-19-5-6-20-11(9-19)7-18-13(20)21/h1-4,11H,5-9H2,(H,18,21)/t11-/m0/s1.
What are the key properties of (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 315.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).