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

C32H36FN3O5 — CID 87048720

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048720) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048720
• Molecular Formula: C32H36FN3O5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(Cc3ccc(F)cc3)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C32H36FN3O5/c1-18-5-4-6-24(19(18)2)35-30(38)28-32-16-15-25(41-32)26(29(37)34-22-11-13-23(40-3)14-12-22)27(32)31(39)36(28)17-20-7-9-21(33)10-8-20/h7-16,18-19,24-28H,4-6,17H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,24?,25-,26?,27-,28?,32?/m0/s1
• InChIKey: HPJVXSNAWMVMQM-BNKBGZKDSA-N
• XLogP: 4.06
• TPSA: 96.97 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	561.65
LogP ≤ 5	4.06
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)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048720) is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(Cc3ccc(F)cc3)C(=O)[C@H]24)cc1.

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

The InChIKey is HPJVXSNAWMVMQM-BNKBGZKDSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-18-5-4-6-24(19(18)2)35-30(38)28-32-16-15-25(41-32)26(29(37)34-22-11-13-23(40-3)14-12-22)27(32)31(39)36(28)17-20-7-9-21(33)10-8-20/h7-16,18-19,24-28H,4-6,17H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,24?,25-,26?,27-,28?,32?/m0/s1.

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).