4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C23H22FN3O2 — CID 73349678

IUPAC4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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(CC4=CCC(F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C23H22FN3O2/c24-17-9-5-15(6-10-17)13-27-22(28)19-18-2-1-11-26(18)21(20(19)23(27)29)16-7-3-14(12-25)4-8-16/h3-9,17-21H,1-2,10-11,13H2/t17?,18-,19-,20-,21-/m0/s1
InChIKeyKDKOOXOHUKIJGS-UHOPDPTLSA-N
MW391.45 g/mol
LogP2.90
Rot. Bonds3

About 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 73349678) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID73349678
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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(CC4=CCC(F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C23H22FN3O2/c24-17-9-5-15(6-10-17)13-27-22(28)19-18-2-1-11-26(18)21(20(19)23(27)29)16-7-3-14(12-25)4-8-16/h3-9,17-21H,1-2,10-11,13H2/t17?,18-,19-,20-,21-/m0/s1
InChIKeyKDKOOXOHUKIJGS-UHOPDPTLSA-N
XLogP2.90
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 73349678) is 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-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(CC4=CCC(F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1.
What is the InChIKey of 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is KDKOOXOHUKIJGS-UHOPDPTLSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-17-9-5-15(6-10-17)13-27-22(28)19-18-2-1-11-26(18)21(20(19)23(27)29)16-7-3-14(12-25)4-8-16/h3-9,17-21H,1-2,10-11,13H2/t17?,18-,19-,20-,21-/m0/s1.
What are the key properties of 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 391.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 73349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).