diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

C18H24FN4O3+ — CID 7461090

IUPACdiethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/p+1/b20-11+
InChIKeyGVEZVCQLIWHAHH-RGVLZGJSSA-O
MW363.41 g/mol
LogP0.02
Rot. Bonds8

About diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (PubChem CID 7461090) has the molecular formula C18H24FN4O3+ and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
PubChem CID7461090
Molecular FormulaC18H24FN4O3+
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namediethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/p+1/b20-11+
InChIKeyGVEZVCQLIWHAHH-RGVLZGJSSA-O
XLogP0.02
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (CID 7461090) is diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The InChIKey is GVEZVCQLIWHAHH-RGVLZGJSSA-O. The full InChI is InChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/p+1/b20-11+.
What are the key properties of diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium has a molecular weight of 363.41 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is sourced from PubChem (CID 7461090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).