(5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H32Cl2FN3O4 — CID 87049029

About (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049029) has the molecular formula C31H32Cl2FN3O4 and a molecular weight of 600.52 g/mol. Its IUPAC name is (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049029
• Molecular Formula: C31H32Cl2FN3O4
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.18
• IUPAC Name: (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(Cc3ccc(Cl)cc3)C(=O)[C@H]3C(C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=CC23O4)C1C
• InChI: InChI=1S/C31H32Cl2FN3O4/c1-16-4-3-5-23(17(16)2)36-29(39)27-31-13-12-24(41-31)25(28(38)35-20-10-11-22(34)21(33)14-20)26(31)30(40)37(27)15-18-6-8-19(32)9-7-18/h6-14,16-17,23-27H,3-5,15H2,1-2H3,(H,35,38)(H,36,39)/t16?,17?,23?,24-,25?,26-,27?,31?/m1/s1
• InChIKey: LEQYDUGETLWHAH-MHJKDPAVSA-N
• XLogP: 5.36
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	5.36
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-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049029) is (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-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-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(Cc3ccc(Cl)cc3)C(=O)[C@H]3C(C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=CC23O4)C1C.

What is the InChIKey of (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is LEQYDUGETLWHAH-MHJKDPAVSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O4/c1-16-4-3-5-23(17(16)2)36-29(39)27-31-13-12-24(41-31)25(28(38)35-20-10-11-22(34)21(33)14-20)26(31)30(40)37(27)15-18-6-8-19(32)9-7-18/h6-14,16-17,23-27H,3-5,15H2,1-2H3,(H,35,38)(H,36,39)/t16?,17?,23?,24-,25?,26-,27?,31?/m1/s1.

What are the key properties of (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 600.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).