(1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H21N3O2 — CID 98157624

About (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98157624) has the molecular formula C29H21N3O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 98157624
• Molecular Formula: C29H21N3O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.16
• IUPAC Name: (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3nc(-c4ccccc4)nc4ccccc34)cc1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C29H21N3O2/c33-28-24-19-10-11-20(16-19)25(24)29(34)32(28)21-14-12-17(13-15-21)26-22-8-4-5-9-23(22)30-27(31-26)18-6-2-1-3-7-18/h1-15,19-20,24-25H,16H2/t19-,20-,24-,25+/m0/s1
• InChIKey: WCFYCOJUSOUJHW-OTLGMJNYSA-N
• XLogP: 5.28
• TPSA: 63.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98157624) is (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(-c3nc(-c4ccccc4)nc4ccccc34)cc1)[C@H]1C=C[C@H]2C1.

What is the InChIKey of (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is WCFYCOJUSOUJHW-OTLGMJNYSA-N. The full InChI is InChI=1S/C29H21N3O2/c33-28-24-19-10-11-20(16-19)25(24)29(34)32(28)21-14-12-17(13-15-21)26-22-8-4-5-9-23(22)30-27(31-26)18-6-2-1-3-7-18/h1-15,19-20,24-25H,16H2/t19-,20-,24-,25+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 443.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[4-(2-phenylquinazolin-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98157624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).