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

C29H29FN2O3 — CID 24747431

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

(2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 24747431) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

• Compound Name: (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
• PubChem CID: 24747431
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
• SMILES: COc1ccc([C@H]2/C=C\CN(C(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H29FN2O3/c1-20-6-10-24(11-7-20)29(34)31-18-4-5-27(23-12-16-26(35-3)17-13-23)32(28(33)21(31)2)19-22-8-14-25(30)15-9-22/h4-17,21,27H,18-19H2,1-3H3/b5-4-/t21-,27+/m0/s1
• InChIKey: LRFACTMSLTZXHZ-RXRMHXNLSA-N
• XLogP: 5.31
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.31
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)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?

The IUPAC name of (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 24747431) is (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

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

The canonical SMILES for (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc([C@H]2/C=C\CN(C(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1.

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

The InChIKey is LRFACTMSLTZXHZ-RXRMHXNLSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-20-6-10-24(11-7-20)29(34)31-18-4-5-27(23-12-16-26(35-3)17-13-23)32(28(33)21(31)2)19-22-8-14-25(30)15-9-22/h4-17,21,27H,18-19H2,1-3H3/b5-4-/t21-,27+/m0/s1.

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

(2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 472.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 24747431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).