4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C24H22FN3O3 — CID 73351208

IUPAC4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C24H22FN3O3/c1-31-18-10-11-27-21(16-6-2-14(12-26)3-7-16)19-20(22(18)27)24(30)28(23(19)29)13-15-4-8-17(25)9-5-15/h2-9,18-22H,10-11,13H2,1H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyZOTJWEMOCCMNNQ-TWGBQZSLSA-N
MW419.46 g/mol
LogP2.64
Rot. Bonds4

About 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 73351208) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID73351208
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C24H22FN3O3/c1-31-18-10-11-27-21(16-6-2-14(12-26)3-7-16)19-20(22(18)27)24(30)28(23(19)29)13-15-4-8-17(25)9-5-15/h2-9,18-22H,10-11,13H2,1H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyZOTJWEMOCCMNNQ-TWGBQZSLSA-N
XLogP2.64
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 73351208) is 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is ZOTJWEMOCCMNNQ-TWGBQZSLSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-31-18-10-11-27-21(16-6-2-14(12-26)3-7-16)19-20(22(18)27)24(30)28(23(19)29)13-15-4-8-17(25)9-5-15/h2-9,18-22H,10-11,13H2,1H3/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8R,8aR,8bR)-2-[(4-fluorophenyl)methyl]-8-methoxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 73351208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).