3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide

C31H23BrN2O4 — CID 54775181

About 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide (PubChem CID 54775181) has the molecular formula C31H23BrN2O4 and a molecular weight of 567.44 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
• PubChem CID: 54775181
• Molecular Formula: C31H23BrN2O4
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.08
• IUPAC Name: 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
• SMILES: O=C(CC(c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
• InChI: InChI=1S/C31H23BrN2O4/c32-19-9-7-16(8-10-19)25(34-30(37)27-17-5-6-18(13-17)28(27)31(34)38)15-26(35)33-20-11-12-22-21-3-1-2-4-23(21)29(36)24(22)14-20/h1-12,14,17-18,25,27-28H,13,15H2,(H,33,35)
• InChIKey: HIFDEJHXDPHBGI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide?

The IUPAC name of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide (CID 54775181) is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide.

What is the SMILES notation for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide?

The canonical SMILES for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide is O=C(CC(c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2.

What is the InChIKey of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide?

The InChIKey is HIFDEJHXDPHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O4/c32-19-9-7-16(8-10-19)25(34-30(37)27-17-5-6-18(13-17)28(27)31(34)38)15-26(35)33-20-11-12-22-21-3-1-2-4-23(21)29(36)24(22)14-20/h1-12,14,17-18,25,27-28H,13,15H2,(H,33,35).

What are the key properties of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide?

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide has a molecular weight of 567.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide is sourced from PubChem (CID 54775181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).