6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H33ClFN3O4 — CID 46503760

About 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503760) has the molecular formula C31H33ClFN3O4 and a molecular weight of 566.07 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503760
• Molecular Formula: C31H33ClFN3O4
• Molecular Weight: 566.07 g/mol
• Exact Mass: 565.21
• IUPAC Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(Cc3ccc(F)cc3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C
• InChI: InChI=1S/C31H33ClFN3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-8-20(32)9-13-22)26(31)30(39)36(27)16-19-6-10-21(33)11-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: BPXRRBSHNPYMSY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.07
LogP ≤ 5	4.71
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 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503760) is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(Cc3ccc(F)cc3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C.

What is the InChIKey of 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BPXRRBSHNPYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-8-20(32)9-13-22)26(31)30(39)36(27)16-19-6-10-21(33)11-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38).

What are the key properties of 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 566.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).