(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C22H25FN2O — CID 58393920

IUPAC(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(F)ccc1O[C@@H]1c2ccccc2C[C@H]1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H25FN2O/c1-14-8-18(23)6-7-21(14)26-22-19-5-3-2-4-15(19)9-20(22)25-12-16-10-24-11-17(16)13-25/h2-8,16-17,20,22,24H,9-13H2,1H3/t16-,17+,20-,22-/m1/s1
InChIKeyHCSRLKFLPPFNEL-IMLKGASGSA-N
MW352.45 g/mol
LogP3.33
Rot. Bonds3

About (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 58393920) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID58393920
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(F)ccc1O[C@@H]1c2ccccc2C[C@H]1N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H25FN2O/c1-14-8-18(23)6-7-21(14)26-22-19-5-3-2-4-15(19)9-20(22)25-12-16-10-24-11-17(16)13-25/h2-8,16-17,20,22,24H,9-13H2,1H3/t16-,17+,20-,22-/m1/s1
InChIKeyHCSRLKFLPPFNEL-IMLKGASGSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 58393920) is (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(F)ccc1O[C@@H]1c2ccccc2C[C@H]1N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is HCSRLKFLPPFNEL-IMLKGASGSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-14-8-18(23)6-7-21(14)26-22-19-5-3-2-4-15(19)9-20(22)25-12-16-10-24-11-17(16)13-25/h2-8,16-17,20,22,24H,9-13H2,1H3/t16-,17+,20-,22-/m1/s1.
What are the key properties of (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 352.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 58393920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).