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

C25H29FN2O3 — CID 16746280

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C25H29FN2O3/c1-3-4-7-24(29)27-16-5-6-23(20-10-14-22(31-2)15-11-20)28(25(30)18-27)17-19-8-12-21(26)13-9-19/h5-6,8-15,23H,3-4,7,16-18H2,1-2H3/b6-5-
InChIKeyLXWIOYNCLXWINJ-WAYWQWQTSA-N
MW424.52 g/mol
LogP4.49
Rot. Bonds7

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

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746280) 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-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746280
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C25H29FN2O3/c1-3-4-7-24(29)27-16-5-6-23(20-10-14-22(31-2)15-11-20)28(25(30)18-27)17-19-8-12-21(26)13-9-19/h5-6,8-15,23H,3-4,7,16-18H2,1-2H3/b6-5-
InChIKeyLXWIOYNCLXWINJ-WAYWQWQTSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.49
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-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746280) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one is CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is LXWIOYNCLXWINJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-3-4-7-24(29)27-16-5-6-23(20-10-14-22(31-2)15-11-20)28(25(30)18-27)17-19-8-12-21(26)13-9-19/h5-6,8-15,23H,3-4,7,16-18H2,1-2H3/b6-5-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 424.52 g/mol, XLogP of 4.49, 7 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-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).