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

C21H22Br2Cl2N2O3 — CID 98105995

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

6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide (PubChem CID 98105995) has the molecular formula C21H22Br2Cl2N2O3 and a molecular weight of 581.13 g/mol. Its IUPAC name is 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide
• PubChem CID: 98105995
• Molecular Formula: C21H22Br2Cl2N2O3
• Molecular Weight: 581.13 g/mol
• Exact Mass: 577.94
• IUPAC Name: 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H22Br2Cl2N2O3/c22-18-11-9-12(19(18)23)17-16(11)20(29)27(21(17)30)7-3-1-2-4-15(28)26-14-6-5-10(24)8-13(14)25/h5-6,8,11-12,16-19H,1-4,7,9H2,(H,26,28)/t11-,12+,16-,17-,18-,19+/m0/s1
• InChIKey: FGLFDHZGWFMNKM-VFBCTUTHSA-N
• XLogP: 5.27
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.13
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide (CID 98105995) is 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide.

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

The canonical SMILES for 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide is O=C(CCCCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is FGLFDHZGWFMNKM-VFBCTUTHSA-N. The full InChI is InChI=1S/C21H22Br2Cl2N2O3/c22-18-11-9-12(19(18)23)17-16(11)20(29)27(21(17)30)7-3-1-2-4-15(28)26-14-6-5-10(24)8-13(14)25/h5-6,8,11-12,16-19H,1-4,7,9H2,(H,26,28)/t11-,12+,16-,17-,18-,19+/m0/s1.

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

6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide has a molecular weight of 581.13 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2,4-dichlorophenyl)hexanamide is sourced from PubChem (CID 98105995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).