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

C23H18ClN3O3 — CID 124775008

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

(3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124775008) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124775008
• Molecular Formula: C23H18ClN3O3
• Molecular Weight: 419.87 g/mol
• Exact Mass: 419.10
• IUPAC Name: (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](c3cccnc3)N(c3ccccc3)O[C@H]2C1=O
• InChI: InChI=1S/C23H18ClN3O3/c1-14-17(24)10-5-11-18(14)26-22(28)19-20(15-7-6-12-25-13-15)27(30-21(19)23(26)29)16-8-3-2-4-9-16/h2-13,19-21H,1H3/t19-,20-,21-/m1/s1
• InChIKey: TXGUTMNUCUJRAZ-NJDAHSKKSA-N
• XLogP: 4.09
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.87
LogP ≤ 5	4.09
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 (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124775008) is (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-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-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](c3cccnc3)N(c3ccccc3)O[C@H]2C1=O.

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

The InChIKey is TXGUTMNUCUJRAZ-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-14-17(24)10-5-11-18(14)26-22(28)19-20(15-7-6-12-25-13-15)27(30-21(19)23(26)29)16-8-3-2-4-9-16/h2-13,19-21H,1H3/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 419.87 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124775008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).