(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one

C28H35FN2O2 — CID 25011474

About (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one

(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 25011474) has the molecular formula C28H35FN2O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

• Compound Name: (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
• PubChem CID: 25011474
• Molecular Formula: C28H35FN2O2
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.27
• IUPAC Name: (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
• SMILES: COc1ccc([C@H]2/C=C\CN(CC3CCCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H35FN2O2/c1-21-28(32)31(20-23-10-14-25(29)15-11-23)27(24-12-16-26(33-2)17-13-24)9-6-18-30(21)19-22-7-4-3-5-8-22/h6,9-17,21-22,27H,3-5,7-8,18-20H2,1-2H3/b9-6-/t21-,27+/m0/s1
• InChIKey: UPHSOBMNIMLUKJ-OLEFGTLYSA-N
• XLogP: 5.74
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?

The IUPAC name of (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 25011474) is (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one.

What is the SMILES notation for (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?

The canonical SMILES for (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc([C@H]2/C=C\CN(CC3CCCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?

The InChIKey is UPHSOBMNIMLUKJ-OLEFGTLYSA-N. The full InChI is InChI=1S/C28H35FN2O2/c1-21-28(32)31(20-23-10-14-25(29)15-11-23)27(24-12-16-26(33-2)17-13-24)9-6-18-30(21)19-22-7-4-3-5-8-22/h6,9-17,21-22,27H,3-5,7-8,18-20H2,1-2H3/b9-6-/t21-,27+/m0/s1.

What are the key properties of (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one?

(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 450.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 25011474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).