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

C30H30BrN3O5 — CID 23784206

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

(5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784206) has the molecular formula C30H30BrN3O5 and a molecular weight of 592.49 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784206
• Molecular Formula: C30H30BrN3O5
• Molecular Weight: 592.49 g/mol
• Exact Mass: 591.14
• IUPAC Name: (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc4ccccc4c2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C30H30BrN3O5/c1-32-27(36)23-24-29(38)34(21(16-35)13-17-7-3-2-4-8-17)26(30(24)15-22(31)25(23)39-30)28(37)33-20-12-11-18-9-5-6-10-19(18)14-20/h2-12,14,21-26,35H,13,15-16H2,1H3,(H,32,36)(H,33,37)/t21-,22?,23-,24+,25-,26?,30?/m1/s1
• InChIKey: NFUKZUWJVKYNEW-PSOABZEYSA-N
• XLogP: 2.88
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	2.88
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-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784206) is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc4ccccc4c2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

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

The InChIKey is NFUKZUWJVKYNEW-PSOABZEYSA-N. The full InChI is InChI=1S/C30H30BrN3O5/c1-32-27(36)23-24-29(38)34(21(16-35)13-17-7-3-2-4-8-17)26(30(24)15-22(31)25(23)39-30)28(37)33-20-12-11-18-9-5-6-10-19(18)14-20/h2-12,14,21-26,35H,13,15-16H2,1H3,(H,32,36)(H,33,37)/t21-,22?,23-,24+,25-,26?,30?/m1/s1.

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

(5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.49 g/mol, XLogP of 2.88, 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-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).