4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C26H28FN3O — CID 101256540

IUPAC4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C#N)cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O/c1-16(2)24-22-21-4-3-13-29(21)25(19-9-5-17(14-28)6-10-19)23(22)26(31)30(24)15-18-7-11-20(27)12-8-18/h5-12,16,21-25H,3-4,13,15H2,1-2H3/t21?,22-,23-,24+,25-/m0/s1
InChIKeyIIYCAWHVZJTEQA-UJYXNCKDSA-N
MW417.53 g/mol
LogP4.52
Rot. Bonds4

About 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 101256540) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID101256540
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C#N)cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3O/c1-16(2)24-22-21-4-3-13-29(21)25(19-9-5-17(14-28)6-10-19)23(22)26(31)30(24)15-18-7-11-20(27)12-8-18/h5-12,16,21-25H,3-4,13,15H2,1-2H3/t21?,22-,23-,24+,25-/m0/s1
InChIKeyIIYCAWHVZJTEQA-UJYXNCKDSA-N
XLogP4.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Related Compounds

4-[(1S,3aR,4S,8bS)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 101256536
4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
CID 75243797
4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 18705060
4-[(3aS,4R,8aS,8bR)-7,7-difluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3a,4,6,8,8a,8b-hexahydro-3H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73348126
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 73346624
4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 73349676
(3aR,4S,8aR,8bS)-4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11898238
4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 5297569
[[4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-aminomethylidene]azanium
CID 5288257
4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 57284779
4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile
CID 155933251
4-[(3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide;hydrochloride
CID 122194800

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 101256540) is 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is CC(C)[C@@H]1[C@H]2C3CCCN3[C@@H](c3ccc(C#N)cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is IIYCAWHVZJTEQA-UJYXNCKDSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-16(2)24-22-21-4-3-13-29(21)25(19-9-5-17(14-28)6-10-19)23(22)26(31)30(24)15-18-7-11-20(27)12-8-18/h5-12,16,21-25H,3-4,13,15H2,1-2H3/t21?,22-,23-,24+,25-/m0/s1.
What are the key properties of 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 101256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).