2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide

C28H24Br2N2O4 — CID 3458238

About 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide

2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide (PubChem CID 3458238) has the molecular formula C28H24Br2N2O4 and a molecular weight of 612.32 g/mol. Its IUPAC name is 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide
• PubChem CID: 3458238
• Molecular Formula: C28H24Br2N2O4
• Molecular Weight: 612.32 g/mol
• Exact Mass: 610.01
• IUPAC Name: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide
• SMILES: CC(C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
• InChI: InChI=1S/C28H24Br2N2O4/c1-14(32-27(34)22-20-13-21(23(22)28(32)35)25(30)24(20)29)26(33)31-17-7-10-18(11-8-17)36-19-9-6-15-4-2-3-5-16(15)12-19/h2-12,14,20-25H,13H2,1H3,(H,31,33)
• InChIKey: NFMBRBVIGTZMCM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.32
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide?

The IUPAC name of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide (CID 3458238) is 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide.

What is the SMILES notation for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide?

The canonical SMILES for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide is CC(C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.

What is the InChIKey of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide?

The InChIKey is NFMBRBVIGTZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2N2O4/c1-14(32-27(34)22-20-13-21(23(22)28(32)35)25(30)24(20)29)26(33)31-17-7-10-18(11-8-17)36-19-9-6-15-4-2-3-5-16(15)12-19/h2-12,14,20-25H,13H2,1H3,(H,31,33).

What are the key properties of 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide?

2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide has a molecular weight of 612.32 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide is sourced from PubChem (CID 3458238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).