(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C20H23BrClN3O4S — CID 23812920

About (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812920) has the molecular formula C20H23BrClN3O4S and a molecular weight of 516.85 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812920
• Molecular Formula: C20H23BrClN3O4S
• Molecular Weight: 516.85 g/mol
• Exact Mass: 515.03
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C20H23BrClN3O4S/c1-23-17(27)13-14-19(29)25(7-2-8-26)16(20(14)9-12(21)15(13)30-20)18(28)24-11-5-3-10(22)4-6-11/h3-6,12-16,26H,2,7-9H2,1H3,(H,23,27)(H,24,28)/t12?,13-,14-,15-,16?,20?/m0/s1
• InChIKey: ODFGUZSPQHRHGR-UNCPFUEXSA-N
• XLogP: 1.87
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812920) is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ODFGUZSPQHRHGR-UNCPFUEXSA-N. The full InChI is InChI=1S/C20H23BrClN3O4S/c1-23-17(27)13-14-19(29)25(7-2-8-26)16(20(14)9-12(21)15(13)30-20)18(28)24-11-5-3-10(22)4-6-11/h3-6,12-16,26H,2,7-9H2,1H3,(H,23,27)(H,24,28)/t12?,13-,14-,15-,16?,20?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 516.85 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).