1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride

C23H28ClFN2O3 — CID 171713414

IUPAC1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4cccc(F)c4)[C@@H]3C2)cc1OC.Cl
InChIInChI=1S/C23H27FN2O3.ClH/c1-25-12-17-13-26(14-19(17)23(25)16-5-4-6-18(24)11-16)22(27)10-15-7-8-20(28-2)21(9-15)29-3;/h4-9,11,17,19,23H,10,12-14H2,1-3H3;1H/t17-,19+,23-;/m0./s1
InChIKeyYRMHMGSLOFMJHF-MZUASJAOSA-N
MW434.94 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride

1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride (PubChem CID 171713414) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
PubChem CID171713414
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4cccc(F)c4)[C@@H]3C2)cc1OC.Cl
InChIInChI=1S/C23H27FN2O3.ClH/c1-25-12-17-13-26(14-19(17)23(25)16-5-4-6-18(24)11-16)22(27)10-15-7-8-20(28-2)21(9-15)29-3;/h4-9,11,17,19,23H,10,12-14H2,1-3H3;1H/t17-,19+,23-;/m0./s1
InChIKeyYRMHMGSLOFMJHF-MZUASJAOSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
CID 171330429
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 141267546
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 171707759
1-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171707919
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 121018911
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride (CID 171713414) is 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride is COc1ccc(CC(=O)N2C[C@@H]3CN(C)[C@@H](c4cccc(F)c4)[C@@H]3C2)cc1OC.Cl.
What is the InChIKey of 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The InChIKey is YRMHMGSLOFMJHF-MZUASJAOSA-N. The full InChI is InChI=1S/C23H27FN2O3.ClH/c1-25-12-17-13-26(14-19(17)23(25)16-5-4-6-18(24)11-16)22(27)10-15-7-8-20(28-2)21(9-15)29-3;/h4-9,11,17,19,23H,10,12-14H2,1-3H3;1H/t17-,19+,23-;/m0./s1.
What are the key properties of 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride has a molecular weight of 434.94 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 171713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).