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

C23H20FN3O3 — CID 73348127

IUPAC4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1
InChIInChI=1S/C23H20FN3O3/c24-16-7-3-14(4-8-16)11-27-22(29)19-18-9-17(28)12-26(18)21(20(19)23(27)30)15-5-1-13(10-25)2-6-15/h1-8,17-21,28H,9,11-12H2/t17-,18-,19-,20-,21-/m0/s1
InChIKeyYLKLDYMLLCFZFB-SXYSDOLCSA-N
MW405.43 g/mol
LogP1.99
Rot. Bonds3

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

4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 73348127) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-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,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID73348127
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1
InChIInChI=1S/C23H20FN3O3/c24-16-7-3-14(4-8-16)11-27-22(29)19-18-9-17(28)12-26(18)21(20(19)23(27)30)15-5-1-13(10-25)2-6-15/h1-8,17-21,28H,9,11-12H2/t17-,18-,19-,20-,21-/m0/s1
InChIKeyYLKLDYMLLCFZFB-SXYSDOLCSA-N
XLogP1.99
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-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,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-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,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 73348127) is 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-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,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-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,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1.
What is the InChIKey of 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is YLKLDYMLLCFZFB-SXYSDOLCSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-16-7-3-14(4-8-16)11-27-22(29)19-18-9-17(28)12-26(18)21(20(19)23(27)30)15-5-1-13(10-25)2-6-15/h1-8,17-21,28H,9,11-12H2/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 405.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,7S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 73348127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).