(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C14H18FN3O3S — CID 75536994

IUPAC(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C14H18FN3O3S/c1-22(20,21)17-6-7-18-13(10-17)9-16(14(18)19)8-11-2-4-12(15)5-3-11/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyAXNUIMOKDIACGN-ZDUSSCGKSA-N
MW327.38 g/mol
LogP0.71
Rot. Bonds3

About (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75536994) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75536994
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C14H18FN3O3S/c1-22(20,21)17-6-7-18-13(10-17)9-16(14(18)19)8-11-2-4-12(15)5-3-11/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyAXNUIMOKDIACGN-ZDUSSCGKSA-N
XLogP0.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75536994) is (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CS(=O)(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@H]2C1.
What is the InChIKey of (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is AXNUIMOKDIACGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-22(20,21)17-6-7-18-13(10-17)9-16(14(18)19)8-11-2-4-12(15)5-3-11/h2-5,13H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 327.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(4-fluorophenyl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75536994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).