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

C27H27FN2O2 — CID 24868146

IUPAC(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN2O2/c1-32-25-15-11-23(12-16-25)26-8-5-17-29(18-21-6-3-2-4-7-21)20-27(31)30(26)19-22-9-13-24(28)14-10-22/h2-16,26H,17-20H2,1H3/b8-5-
InChIKeyXNPGXORRLFJLCC-YVMONPNESA-N
MW430.52 g/mol
LogP4.98
Rot. Bonds6

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

(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 24868146) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID24868146
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN2O2/c1-32-25-15-11-23(12-16-25)26-8-5-17-29(18-21-6-3-2-4-7-21)20-27(31)30(26)19-22-9-13-24(28)14-10-22/h2-16,26H,17-20H2,1H3/b8-5-
InChIKeyXNPGXORRLFJLCC-YVMONPNESA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746455
4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-naphthalen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 73229281
(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 56965473
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 16746463
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one
CID 53356608
(6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
CID 70678298
(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
(2S,6Z)-1-(3,3-dimethylbutanoyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 156602420
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868160
(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-4-phenyl-4H-pyrimidin-2-one
CID 134944587
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911

Frequently Asked Questions

What is the IUPAC name of (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 24868146) is (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is XNPGXORRLFJLCC-YVMONPNESA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-32-25-15-11-23(12-16-25)26-8-5-17-29(18-21-6-3-2-4-7-21)20-27(31)30(26)19-22-9-13-24(28)14-10-22/h2-16,26H,17-20H2,1H3/b8-5-.
What are the key properties of (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 430.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 24868146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).