(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H34BrN3O6 — CID 23754953

About (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754953) has the molecular formula C25H34BrN3O6 and a molecular weight of 552.47 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-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-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754953
• Molecular Formula: C25H34BrN3O6
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.16
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)NC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C25H34BrN3O6/c1-6-34-15-9-7-14(8-10-15)27-21(31)17-18-23(33)29(13(2)12-30)20(22(32)28-24(3,4)5)25(18)11-16(26)19(17)35-25/h7-10,13,16-20,30H,6,11-12H2,1-5H3,(H,27,31)(H,28,32)/t13-,16?,17-,18+,19-,20?,25?/m1/s1
• InChIKey: HCKBCNCUQPKYMM-HZNYXXLFSA-N
• XLogP: 2.07
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-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-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754953) is (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-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-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-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-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)NC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]24)cc1.

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

The InChIKey is HCKBCNCUQPKYMM-HZNYXXLFSA-N. The full InChI is InChI=1S/C25H34BrN3O6/c1-6-34-15-9-7-14(8-10-15)27-21(31)17-18-23(33)29(13(2)12-30)20(22(32)28-24(3,4)5)25(18)11-16(26)19(17)35-25/h7-10,13,16-20,30H,6,11-12H2,1-5H3,(H,27,31)(H,28,32)/t13-,16?,17-,18+,19-,20?,25?/m1/s1.

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

(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 552.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).