(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H29BrClN3O5 — CID 23953948

About (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953948) has the molecular formula C23H29BrClN3O5 and a molecular weight of 542.86 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953948
• Molecular Formula: C23H29BrClN3O5
• Molecular Weight: 542.86 g/mol
• Exact Mass: 541.10
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3OC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C23H29BrClN3O5/c1-4-11(2)15(10-29)28-19(21(31)27-13-7-5-12(25)6-8-13)23-9-14(24)18(33-23)16(20(30)26-3)17(23)22(28)32/h5-8,11,14-19,29H,4,9-10H2,1-3H3,(H,26,30)(H,27,31)/t11-,14?,15-,16+,17-,18+,19?,23?/m0/s1
• InChIKey: MDQIRMLANPZCPH-OIIVHFKHSA-N
• XLogP: 2.18
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	2.18
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 (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953948) is (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3OC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MDQIRMLANPZCPH-OIIVHFKHSA-N. The full InChI is InChI=1S/C23H29BrClN3O5/c1-4-11(2)15(10-29)28-19(21(31)27-13-7-5-12(25)6-8-13)23-9-14(24)18(33-23)16(20(30)26-3)17(23)22(28)32/h5-8,11,14-19,29H,4,9-10H2,1-3H3,(H,26,30)(H,27,31)/t11-,14?,15-,16+,17-,18+,19?,23?/m0/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 542.86 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).