1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C18H25FN2O3S — CID 70786322

IUPAC1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1cc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C18H25FN2O3S/c1-12(2)18(22)21-7-6-20(16-10-25(23,24)11-17(16)21)9-14-4-5-15(19)13(3)8-14/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyPIHWJQQFVATWIO-DLBZAZTESA-N
MW368.47 g/mol
LogP1.60
Rot. Bonds3

About 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 70786322) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID70786322
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1cc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C18H25FN2O3S/c1-12(2)18(22)21-7-6-20(16-10-25(23,24)11-17(16)21)9-14-4-5-15(19)13(3)8-14/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyPIHWJQQFVATWIO-DLBZAZTESA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 70786322) is 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is Cc1cc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F.
What is the InChIKey of 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is PIHWJQQFVATWIO-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-12(2)18(22)21-7-6-20(16-10-25(23,24)11-17(16)21)9-14-4-5-15(19)13(3)8-14/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 368.47 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70786322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).