(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

C25H22BrClN2O3 — CID 98279862

About (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (PubChem CID 98279862) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
• PubChem CID: 98279862
• Molecular Formula: C25H22BrClN2O3
• Molecular Weight: 513.82 g/mol
• Exact Mass: 512.05
• IUPAC Name: (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
• SMILES: Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C25H22BrClN2O3/c1-13-9-17(26)18(27)12-19(13)28-23(30)20(10-14-5-3-2-4-6-14)29-24(31)21-15-7-8-16(11-15)22(21)25(29)32/h2-9,12,15-16,20-22H,10-11H2,1H3,(H,28,30)/t15-,16-,20+,21-,22-/m0/s1
• InChIKey: KZNZKOFUVOPGET-DOWMQLCMSA-N
• XLogP: 4.77
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (CID 98279862) is (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is Cc1cc(Br)c(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.

What is the InChIKey of (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?

The InChIKey is KZNZKOFUVOPGET-DOWMQLCMSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-13-9-17(26)18(27)12-19(13)28-23(30)20(10-14-5-3-2-4-6-14)29-24(31)21-15-7-8-16(11-15)22(21)25(29)32/h2-9,12,15-16,20-22H,10-11H2,1H3,(H,28,30)/t15-,16-,20+,21-,22-/m0/s1.

What are the key properties of (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?

(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide has a molecular weight of 513.82 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 98279862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).