(5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H40ClFN4O4 — CID 87049069

About (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049069) has the molecular formula C31H40ClFN4O4 and a molecular weight of 587.14 g/mol. Its IUPAC name is (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049069
• Molecular Formula: C31H40ClFN4O4
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.27
• IUPAC Name: (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(CCN3CCCCC3)C(=O)[C@@H]3C(C(=O)Nc4ccc(F)c(Cl)c4)[C@@H]4C=CC23O4)C1C
• InChI: InChI=1S/C31H40ClFN4O4/c1-18-7-6-8-23(19(18)2)35-29(39)27-31-12-11-24(41-31)25(28(38)34-20-9-10-22(33)21(32)17-20)26(31)30(40)37(27)16-15-36-13-4-3-5-14-36/h9-12,17-19,23-27H,3-8,13-16H2,1-2H3,(H,34,38)(H,35,39)/t18?,19?,23?,24-,25?,26-,27?,31?/m0/s1
• InChIKey: UOSVOTCYNHYYGP-OLEOCYCRSA-N
• XLogP: 3.99
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049069) is (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(CCN3CCCCC3)C(=O)[C@@H]3C(C(=O)Nc4ccc(F)c(Cl)c4)[C@@H]4C=CC23O4)C1C.

What is the InChIKey of (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is UOSVOTCYNHYYGP-OLEOCYCRSA-N. The full InChI is InChI=1S/C31H40ClFN4O4/c1-18-7-6-8-23(19(18)2)35-29(39)27-31-12-11-24(41-31)25(28(38)34-20-9-10-22(33)21(32)17-20)26(31)30(40)37(27)16-15-36-13-4-3-5-14-36/h9-12,17-19,23-27H,3-8,13-16H2,1-2H3,(H,34,38)(H,35,39)/t18?,19?,23?,24-,25?,26-,27?,31?/m0/s1.

What are the key properties of (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 587.14 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).