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

C17H22FN3O4S — CID 100700485

IUPAC(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN2C(=O)N(C)C[C@@H]2C1
InChIInChI=1S/C17H22FN3O4S/c1-12(11-26(24,25)15-5-3-13(18)4-6-15)16(22)20-7-8-21-14(10-20)9-19(2)17(21)23/h3-6,12,14H,7-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyQSGSYSICPOPVPN-GXTWGEPZSA-N
MW383.45 g/mol
LogP0.81
Rot. Bonds4

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

(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 100700485) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID100700485
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESC[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN2C(=O)N(C)C[C@@H]2C1
InChIInChI=1S/C17H22FN3O4S/c1-12(11-26(24,25)15-5-3-13(18)4-6-15)16(22)20-7-8-21-14(10-20)9-19(2)17(21)23/h3-6,12,14H,7-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyQSGSYSICPOPVPN-GXTWGEPZSA-N
XLogP0.81
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149281
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 125145951
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197
(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 124589413
3-(4-fluorophenyl)sulfonyl-2-methyl-N-pyrrolidin-3-ylpropanamide
CID 119451309
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 120656682
7-benzoyl-2-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162841153
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 100700485) is (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN2C(=O)N(C)C[C@@H]2C1.
What is the InChIKey of (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is QSGSYSICPOPVPN-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-12(11-26(24,25)15-5-3-13(18)4-6-15)16(22)20-7-8-21-14(10-20)9-19(2)17(21)23/h3-6,12,14H,7-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 100700485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).