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

C17H22ClFN2O3S — CID 133125516

IUPAC1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22ClFN2O3S/c1-11(2)17(22)21-7-6-20(15-9-25(23,24)10-16(15)21)8-12-13(18)4-3-5-14(12)19/h3-5,11,15-16H,6-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPHAZCEKDNFFFQL-CVEARBPZSA-N
MW388.89 g/mol
LogP1.94
Rot. Bonds3

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

1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 133125516) has the molecular formula C17H22ClFN2O3S and a molecular weight of 388.89 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID133125516
Molecular FormulaC17H22ClFN2O3S
Molecular Weight388.89 g/mol
Exact Mass388.10
IUPAC Name1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22ClFN2O3S/c1-11(2)17(22)21-7-6-20(15-9-25(23,24)10-16(15)21)8-12-13(18)4-3-5-14(12)19/h3-5,11,15-16H,6-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPHAZCEKDNFFFQL-CVEARBPZSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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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Related Compounds

1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95354140
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
1-[(4aS,7aR)-1-(furan-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70729489
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56902461
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,4-dimethylpentan-3-yl)piperidine-3-carboxamide
CID 43921338
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 133125516) is 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is PHAZCEKDNFFFQL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S/c1-11(2)17(22)21-7-6-20(15-9-25(23,24)10-16(15)21)8-12-13(18)4-3-5-14(12)19/h3-5,11,15-16H,6-10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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 388.89 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)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 133125516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).