(3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H19BrN2O3 — CID 51452255

About (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51452255) has the molecular formula C27H19BrN2O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51452255
• Molecular Formula: C27H19BrN2O3
• Molecular Weight: 499.36 g/mol
• Exact Mass: 498.06
• IUPAC Name: (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Br)c1
• InChI: InChI=1S/C27H19BrN2O3/c28-18-10-7-13-20(16-18)29-26(31)23-24(22-15-6-9-17-8-4-5-14-21(17)22)30(33-25(23)27(29)32)19-11-2-1-3-12-19/h1-16,23-25H/t23-,24-,25-/m1/s1
• InChIKey: LKKNGOPEDJTLJJ-UBFVSLLYSA-N
• XLogP: 5.65
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51452255) is (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Br)c1.

What is the InChIKey of (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is LKKNGOPEDJTLJJ-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H19BrN2O3/c28-18-10-7-13-20(16-18)29-26(31)23-24(22-15-6-9-17-8-4-5-14-21(17)22)30(33-25(23)27(29)32)19-11-2-1-3-12-19/h1-16,23-25H/t23-,24-,25-/m1/s1.

What are the key properties of (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 499.36 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51452255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).