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

C27H25FN2O3 — CID 16746512

IUPAC(6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O3/c1-33-24-15-11-21(12-16-24)25-8-5-17-29(27(32)22-6-3-2-4-7-22)19-26(31)30(25)18-20-9-13-23(28)14-10-20/h2-16,25H,17-19H2,1H3/b8-5-
InChIKeyZIQYJOMMLGKHMO-YVMONPNESA-N
MW444.51 g/mol
LogP4.62
Rot. Bonds5

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

(6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746512) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746512
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name(6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O3/c1-33-24-15-11-21(12-16-24)25-8-5-17-29(27(32)22-6-3-2-4-7-22)19-26(31)30(25)18-20-9-13-23(28)14-10-20/h2-16,25H,17-19H2,1H3/b8-5-
InChIKeyZIQYJOMMLGKHMO-YVMONPNESA-N
XLogP4.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746512) is (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is ZIQYJOMMLGKHMO-YVMONPNESA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-33-24-15-11-21(12-16-24)25-8-5-17-29(27(32)22-6-3-2-4-7-22)19-26(31)30(25)18-20-9-13-23(28)14-10-20/h2-16,25H,17-19H2,1H3/b8-5-.
What are the key properties of (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 444.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-benzoyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).