(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813511) has the molecular formula C27H30BrN3O7 and a molecular weight of 588.46 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23813511
Molecular Formula	C27H30BrN3O7
Molecular Weight	588.46 g/mol
Exact Mass	587.13
IUPAC Name	(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2O4)cc1
InChI	InChI=1S/C27H30BrN3O7/c1-3-37-18-10-6-15(7-11-18)29-24(33)20-21-26(35)31(12-13-32)23(27(21)14-19(28)22(20)38-27)25(34)30-16-4-8-17(36-2)9-5-16/h4-11,19-23,32H,3,12-14H2,1-2H3,(H,29,33)(H,30,34)/t19?,20-,21-,22-,23?,27?/m0/s1
InChIKey	KPYJFQNEOGOROZ-DZKPGLQTSA-N
XLogP	2.41
TPSA	126.43 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813511) is (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4ccc(OC)cc4)C34CC(Br)[C@@H]2O4)cc1.

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

The InChIKey is KPYJFQNEOGOROZ-DZKPGLQTSA-N. The full InChI is InChI=1S/C27H30BrN3O7/c1-3-37-18-10-6-15(7-11-18)29-24(33)20-21-26(35)31(12-13-32)23(27(21)14-19(28)22(20)38-27)25(34)30-16-4-8-17(36-2)9-5-16/h4-11,19-23,32H,3,12-14H2,1-2H3,(H,29,33)(H,30,34)/t19?,20-,21-,22-,23?,27?/m0/s1.

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

(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 588.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).