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

C35H34FN3O5 — CID 99753172

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753172) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753172
• Molecular Formula: C35H34FN3O5
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.25
• IUPAC Name: (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)[C@@H]13
• InChI: InChI=1S/C35H34FN3O5/c36-23-13-11-22(12-14-23)21-39-31(33(41)38-24-7-3-1-4-8-24)35-20-19-28(44-35)29(30(35)34(39)42)32(40)37-25-15-17-27(18-16-25)43-26-9-5-2-6-10-26/h2,5-6,9-20,24,28-31H,1,3-4,7-8,21H2,(H,37,40)(H,38,41)/t28-,29+,30-,31+,35-/m1/s1
• InChIKey: ODGKGRADWMHBSW-UICYFZHZSA-N
• XLogP: 5.36
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.36
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 (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753172) is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)[C@@H]13.

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

The InChIKey is ODGKGRADWMHBSW-UICYFZHZSA-N. The full InChI is InChI=1S/C35H34FN3O5/c36-23-13-11-22(12-14-23)21-39-31(33(41)38-24-7-3-1-4-8-24)35-20-19-28(44-35)29(30(35)34(39)42)32(40)37-25-15-17-27(18-16-25)43-26-9-5-2-6-10-26/h2,5-6,9-20,24,28-31H,1,3-4,7-8,21H2,(H,37,40)(H,38,41)/t28-,29+,30-,31+,35-/m1/s1.

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 595.67 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).