[(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

C22H24ClFN2O3 — CID 171707728

IUPAC[(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
SMILESCN1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2[C@@H]1c1cccc(F)c1.Cl
InChIInChI=1S/C22H23FN2O3.ClH/c1-24-11-15-12-25(13-18(15)20(24)14-4-2-5-16(23)10-14)22(26)17-6-3-7-19-21(17)28-9-8-27-19;/h2-7,10,15,18,20H,8-9,11-13H2,1H3;1H/t15-,18+,20-;/m0./s1
InChIKeySMANERFFHGAEDD-DELGTOLHSA-N
MW418.90 g/mol
LogP3.39
Rot. Bonds2

About [(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

[(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 (PubChem CID 171707728) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171707728
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name[(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
SMILESCN1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2[C@@H]1c1cccc(F)c1.Cl
InChIInChI=1S/C22H23FN2O3.ClH/c1-24-11-15-12-25(13-18(15)20(24)14-4-2-5-16(23)10-14)22(26)17-6-3-7-19-21(17)28-9-8-27-19;/h2-7,10,15,18,20H,8-9,11-13H2,1H3;1H/t15-,18+,20-;/m0./s1
InChIKeySMANERFFHGAEDD-DELGTOLHSA-N
XLogP3.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
CID 171329921
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
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 97369190
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
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
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472
[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167760482
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126933296
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133091

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2[C@@H]1c1cccc(F)c1.Cl.
What is the InChIKey of [(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?
The InChIKey is SMANERFFHGAEDD-DELGTOLHSA-N. The full InChI is InChI=1S/C22H23FN2O3.ClH/c1-24-11-15-12-25(13-18(15)20(24)14-4-2-5-16(23)10-14)22(26)17-6-3-7-19-21(17)28-9-8-27-19;/h2-7,10,15,18,20H,8-9,11-13H2,1H3;1H/t15-,18+,20-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.90 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171707728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).