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

C25H29FN2O3 — CID 16746366

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H29FN2O3/c1-18(2)15-24(29)27-14-4-5-23(20-8-12-22(31-3)13-9-20)28(25(30)17-27)16-19-6-10-21(26)11-7-19/h4-13,18,23H,14-17H2,1-3H3/b5-4-
InChIKeySFUWUQOIWQLLBM-PLNGDYQASA-N
MW424.52 g/mol
LogP4.35
Rot. Bonds6

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

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746366) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746366
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H29FN2O3/c1-18(2)15-24(29)27-14-4-5-23(20-8-12-22(31-3)13-9-20)28(25(30)17-27)16-19-6-10-21(26)11-7-19/h4-13,18,23H,14-17H2,1-3H3/b5-4-
InChIKeySFUWUQOIWQLLBM-PLNGDYQASA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.35
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)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746366) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is SFUWUQOIWQLLBM-PLNGDYQASA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-18(2)15-24(29)27-14-4-5-23(20-8-12-22(31-3)13-9-20)28(25(30)17-27)16-19-6-10-21(26)11-7-19/h4-13,18,23H,14-17H2,1-3H3/b5-4-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 424.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).