4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile

C24H17N3O3 — CID 100883825

About 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile

4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (PubChem CID 100883825) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• PubChem CID: 100883825
• Molecular Formula: C24H17N3O3
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.13
• IUPAC Name: 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• SMILES: N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C24H17N3O3/c25-15-16-11-13-18(14-12-16)26-23(28)20-21(17-7-3-1-4-8-17)27(30-22(20)24(26)29)19-9-5-2-6-10-19/h1-14,20-22H/t20-,21+,22+/m0/s1
• InChIKey: VGRWYYAIMNFKMI-BHDDXSALSA-N
• XLogP: 3.61
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The IUPAC name of 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (CID 100883825) is 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The canonical SMILES for 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The InChIKey is VGRWYYAIMNFKMI-BHDDXSALSA-N. The full InChI is InChI=1S/C24H17N3O3/c25-15-16-11-13-18(14-12-16)26-23(28)20-21(17-7-3-1-4-8-17)27(30-22(20)24(26)29)19-9-5-2-6-10-19/h1-14,20-22H/t20-,21+,22+/m0/s1.

What are the key properties of 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is sourced from PubChem (CID 100883825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).