(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H38FN3O6 — CID 98363769

About (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98363769) has the molecular formula C33H38FN3O6 and a molecular weight of 591.68 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98363769
• Molecular Formula: C33H38FN3O6
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.27
• IUPAC Name: (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(F)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1OC
• InChI: InChI=1S/C33H38FN3O6/c1-32-16-17-33(43-32)27(26(32)29(38)35-23-12-10-21(34)11-13-23)31(40)37(28(33)30(39)36-22-7-5-4-6-8-22)18-15-20-9-14-24(41-2)25(19-20)42-3/h9-14,16-17,19,22,26-28H,4-8,15,18H2,1-3H3,(H,35,38)(H,36,39)/t26-,27+,28+,32+,33-/m0/s1
• InChIKey: QEABWMAAQQDAOU-JLJHVSGJSA-N
• XLogP: 4.01
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98363769) is (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(F)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1OC.

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

The InChIKey is QEABWMAAQQDAOU-JLJHVSGJSA-N. The full InChI is InChI=1S/C33H38FN3O6/c1-32-16-17-33(43-32)27(26(32)29(38)35-23-12-10-21(34)11-13-23)31(40)37(28(33)30(39)36-22-7-5-4-6-8-22)18-15-20-9-14-24(41-2)25(19-20)42-3/h9-14,16-17,19,22,26-28H,4-8,15,18H2,1-3H3,(H,35,38)(H,36,39)/t26-,27+,28+,32+,33-/m0/s1.

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

(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 591.68 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98363769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).