1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one

C24H23FN4O3 — CID 137213053

IUPAC1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one
SMILESCOc1ccc(CN2/C(=N/c3cccc(F)c3)NC(=O)N(Cc3ccccc3)C2O)cc1
InChIInChI=1S/C24H23FN4O3/c1-32-21-12-10-18(11-13-21)15-28-22(26-20-9-5-8-19(25)14-20)27-23(30)29(24(28)31)16-17-6-3-2-4-7-17/h2-14,24,31H,15-16H2,1H3,(H,26,27,30)
InChIKeyUFNLCYLKOJEFJV-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.83
Rot. Bonds6

About 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one

1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one (PubChem CID 137213053) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one
PubChem CID137213053
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one
SMILESCOc1ccc(CN2/C(=N/c3cccc(F)c3)NC(=O)N(Cc3ccccc3)C2O)cc1
InChIInChI=1S/C24H23FN4O3/c1-32-21-12-10-18(11-13-21)15-28-22(26-20-9-5-8-19(25)14-20)27-23(30)29(24(28)31)16-17-6-3-2-4-7-17/h2-14,24,31H,15-16H2,1H3,(H,26,27,30)
InChIKeyUFNLCYLKOJEFJV-UHFFFAOYSA-N
XLogP3.83
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one?
The IUPAC name of 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one (CID 137213053) is 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one?
The canonical SMILES for 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one is COc1ccc(CN2/C(=N/c3cccc(F)c3)NC(=O)N(Cc3ccccc3)C2O)cc1.
What is the InChIKey of 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one?
The InChIKey is UFNLCYLKOJEFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-32-21-12-10-18(11-13-21)15-28-22(26-20-9-5-8-19(25)14-20)27-23(30)29(24(28)31)16-17-6-3-2-4-7-17/h2-14,24,31H,15-16H2,1H3,(H,26,27,30).
What are the key properties of 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one?
1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one has a molecular weight of 434.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one is sourced from PubChem (CID 137213053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).