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

C28H27FN2O4 — CID 16746451

IUPACbenzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOc1ccc(C2/C=C\CN(C(=O)OCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H27FN2O4/c1-34-25-15-11-23(12-16-25)26-8-5-17-30(28(33)35-20-22-6-3-2-4-7-22)19-27(32)31(26)18-21-9-13-24(29)14-10-21/h2-16,26H,17-20H2,1H3/b8-5-
InChIKeyAHOMMEPHJNIADT-YVMONPNESA-N
MW474.53 g/mol
LogP5.11
Rot. Bonds6

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

benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 16746451) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID16746451
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Namebenzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOc1ccc(C2/C=C\CN(C(=O)OCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H27FN2O4/c1-34-25-15-11-23(12-16-25)26-8-5-17-30(28(33)35-20-22-6-3-2-4-7-22)19-27(32)31(26)18-21-9-13-24(29)14-10-21/h2-16,26H,17-20H2,1H3/b8-5-
InChIKeyAHOMMEPHJNIADT-YVMONPNESA-N
XLogP5.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 16746451) is benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is COc1ccc(C2/C=C\CN(C(=O)OCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is AHOMMEPHJNIADT-YVMONPNESA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-34-25-15-11-23(12-16-25)26-8-5-17-30(28(33)35-20-22-6-3-2-4-7-22)19-27(32)31(26)18-21-9-13-24(29)14-10-21/h2-16,26H,17-20H2,1H3/b8-5-.
What are the key properties of benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 16746451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).