(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide

C25H24Br2N2O4 — CID 98330585

About (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide

(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide (PubChem CID 98330585) has the molecular formula C25H24Br2N2O4 and a molecular weight of 576.29 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
• PubChem CID: 98330585
• Molecular Formula: C25H24Br2N2O4
• Molecular Weight: 576.29 g/mol
• Exact Mass: 574.01
• IUPAC Name: (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
• SMILES: COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
• InChI: InChI=1S/C25H24Br2N2O4/c1-33-18-10-6-5-9-16(18)28-23(30)17(11-13-7-3-2-4-8-13)29-24(31)19-14-12-15(20(19)25(29)32)22(27)21(14)26/h2-10,14-15,17,19-22H,11-12H2,1H3,(H,28,30)/t14-,15-,17+,19-,20+,21-,22+/m0/s1
• InChIKey: ZIXMUUAZIKUGQS-RTUSAJHPSA-N
• XLogP: 4.02
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.29
LogP ≤ 5	4.02
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 (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide (CID 98330585) is (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide is COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O.

What is the InChIKey of (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide?

The InChIKey is ZIXMUUAZIKUGQS-RTUSAJHPSA-N. The full InChI is InChI=1S/C25H24Br2N2O4/c1-33-18-10-6-5-9-16(18)28-23(30)17(11-13-7-3-2-4-8-13)29-24(31)19-14-12-15(20(19)25(29)32)22(27)21(14)26/h2-10,14-15,17,19-22H,11-12H2,1H3,(H,28,30)/t14-,15-,17+,19-,20+,21-,22+/m0/s1.

What are the key properties of (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide?

(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 576.29 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 98330585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).