4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

C23H23F2N3O2 — CID 73348125

IUPAC4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)C=C1
InChIInChI=1S/C23H23F2N3O2/c24-16-7-3-14(4-8-16)12-28-22(29)18-19(23(28)30)21-17(25)9-10-27(21)20(18)15-5-1-13(11-26)2-6-15/h1-5,7-8,15,17-22,29H,6,9-10,12H2/t15?,17-,18+,19-,20+,21+,22?/m1/s1
InChIKeyLDZDLVNUDGKWQY-CQRNPCRISA-N
MW411.45 g/mol
LogP2.54
Rot. Bonds3

About 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile

4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 73348125) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID73348125
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)C=C1
InChIInChI=1S/C23H23F2N3O2/c24-16-7-3-14(4-8-16)12-28-22(29)18-19(23(28)30)21-17(25)9-10-27(21)20(18)15-5-1-13(11-26)2-6-15/h1-5,7-8,15,17-22,29H,6,9-10,12H2/t15?,17-,18+,19-,20+,21+,22?/m1/s1
InChIKeyLDZDLVNUDGKWQY-CQRNPCRISA-N
XLogP2.54
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 73348125) is 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)C=C1.
What is the InChIKey of 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LDZDLVNUDGKWQY-CQRNPCRISA-N. The full InChI is InChI=1S/C23H23F2N3O2/c24-16-7-3-14(4-8-16)12-28-22(29)18-19(23(28)30)21-17(25)9-10-27(21)20(18)15-5-1-13(11-26)2-6-15/h1-5,7-8,15,17-22,29H,6,9-10,12H2/t15?,17-,18+,19-,20+,21+,22?/m1/s1.
What are the key properties of 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile?
4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 411.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,8R,8aR,8bR)-8-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxy-1-oxo-3,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 73348125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).