(3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione

C24H18BrNO2 — CID 1309472

About (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione

(3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione (PubChem CID 1309472) has the molecular formula C24H18BrNO2 and a molecular weight of 432.32 g/mol. Its IUPAC name is (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione.

Molecular Properties

• Compound Name: (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione
• PubChem CID: 1309472
• Molecular Formula: C24H18BrNO2
• Molecular Weight: 432.32 g/mol
• Exact Mass: 431.05
• IUPAC Name: (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione
• SMILES: O=C1C[C@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1cccc(Br)c1
• InChI: InChI=1S/C24H18BrNO2/c25-19-12-7-13-20(14-19)26-21(27)15-23(22(26)28)16-24(23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14H,15-16H2/t23-/m0/s1
• InChIKey: LMLXRCMQURUFHA-QHCPKHFHSA-N
• XLogP: 5.09
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.32
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione?

The IUPAC name of (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione (CID 1309472) is (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione.

What is the SMILES notation for (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione?

The canonical SMILES for (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione is O=C1C[C@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1cccc(Br)c1.

What is the InChIKey of (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione?

The InChIKey is LMLXRCMQURUFHA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18BrNO2/c25-19-12-7-13-20(14-19)26-21(27)15-23(22(26)28)16-24(23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14H,15-16H2/t23-/m0/s1.

What are the key properties of (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione?

(3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione has a molecular weight of 432.32 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(3-bromophenyl)-2,2-diphenyl-5-azaspiro[2.4]heptane-4,6-dione is sourced from PubChem (CID 1309472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).