2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

C17H20F2N4O4 — CID 97248546

IUPAC2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C17H20F2N4O4/c1-21(8-11-2-4-12(5-3-11)27-16(18)19)14(24)10-22-6-7-23-13(9-22)15(25)20-17(23)26/h2-5,13,16H,6-10H2,1H3,(H,20,25,26)/t13-/m0/s1
InChIKeyMWUKILISCVLYMM-ZDUSSCGKSA-N
MW382.37 g/mol
LogP0.48
Rot. Bonds6

About 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (PubChem CID 97248546) has the molecular formula C17H20F2N4O4 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
PubChem CID97248546
Molecular FormulaC17H20F2N4O4
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN2C(=O)NC(=O)[C@@H]2C1
InChIInChI=1S/C17H20F2N4O4/c1-21(8-11-2-4-12(5-3-11)27-16(18)19)14(24)10-22-6-7-23-13(9-22)15(25)20-17(23)26/h2-5,13,16H,6-10H2,1H3,(H,20,25,26)/t13-/m0/s1
InChIKeyMWUKILISCVLYMM-ZDUSSCGKSA-N
XLogP0.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (CID 97248546) is 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1CCN2C(=O)NC(=O)[C@@H]2C1.
What is the InChIKey of 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The InChIKey is MWUKILISCVLYMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F2N4O4/c1-21(8-11-2-4-12(5-3-11)27-16(18)19)14(24)10-22-6-7-23-13(9-22)15(25)20-17(23)26/h2-5,13,16H,6-10H2,1H3,(H,20,25,26)/t13-/m0/s1.
What are the key properties of 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide has a molecular weight of 382.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 97248546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).