(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C25H30BrN3O4 — CID 87049444

About (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049444) has the molecular formula C25H30BrN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049444
• Molecular Formula: C25H30BrN3O4
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.14
• IUPAC Name: (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Br)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C25H30BrN3O4/c1-14(2)29-21(23(31)28-16-6-4-3-5-7-16)25-13-12-18(33-25)19(20(25)24(29)32)22(30)27-17-10-8-15(26)9-11-17/h8-14,16,18-21H,3-7H2,1-2H3,(H,27,30)(H,28,31)/t18-,19?,20-,21?,25?/m1/s1
• InChIKey: FITJFXQMIFIQFJ-DZCOEPGHSA-N
• XLogP: 3.40
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049444) is (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Br)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is FITJFXQMIFIQFJ-DZCOEPGHSA-N. The full InChI is InChI=1S/C25H30BrN3O4/c1-14(2)29-21(23(31)28-16-6-4-3-5-7-16)25-13-12-18(33-25)19(20(25)24(29)32)22(30)27-17-10-8-15(26)9-11-17/h8-14,16,18-21H,3-7H2,1-2H3,(H,27,30)(H,28,31)/t18-,19?,20-,21?,25?/m1/s1.

What are the key properties of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 516.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).