(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H31BrClN3O5 — CID 23870088

About (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870088) has the molecular formula C30H31BrClN3O5 and a molecular weight of 628.95 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870088
• Molecular Formula: C30H31BrClN3O5
• Molecular Weight: 628.95 g/mol
• Exact Mass: 627.11
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCO)C(=O)[C@H]13)c1ccccc1
• InChI: InChI=1S/C30H31BrClN3O5/c1-3-14-33(19-10-6-5-7-11-19)27(37)23-24-28(38)35(16-17-36)26(30(24)18-20(31)25(23)40-30)29(39)34(15-4-2)22-13-9-8-12-21(22)32/h3-13,20,23-26,36H,1-2,14-18H2/t20?,23-,24+,25-,26?,30?/m1/s1
• InChIKey: MZIYCVDXUFBTRJ-AYSMLDIDSA-N
• XLogP: 3.82
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.95
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870088) is (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-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-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCO)C(=O)[C@H]13)c1ccccc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MZIYCVDXUFBTRJ-AYSMLDIDSA-N. The full InChI is InChI=1S/C30H31BrClN3O5/c1-3-14-33(19-10-6-5-7-11-19)27(37)23-24-28(38)35(16-17-36)26(30(24)18-20(31)25(23)40-30)29(39)34(15-4-2)22-13-9-8-12-21(22)32/h3-13,20,23-26,36H,1-2,14-18H2/t20?,23-,24+,25-,26?,30?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 628.95 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).