(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H11FN2O4 — CID 5414770

IUPAC(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIInChI=1S/C16H11FN2O4/c17-12-3-1-10(2-4-12)8-19-15(21)13(14(20)18-16(19)22)7-11-5-6-23-9-11/h1-7,9H,8H2,(H,18,20,22)/b13-7-
InChIKeyAXELCUBJYLVWRY-QPEQYQDCSA-N
MW314.27 g/mol
LogP2.08
Rot. Bonds3

About (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 5414770) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID5414770
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIInChI=1S/C16H11FN2O4/c17-12-3-1-10(2-4-12)8-19-15(21)13(14(20)18-16(19)22)7-11-5-6-23-9-11/h1-7,9H,8H2,(H,18,20,22)/b13-7-
InChIKeyAXELCUBJYLVWRY-QPEQYQDCSA-N
XLogP2.08
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347758
(5E)-5-(2-furylmethylene)-1-(4-methoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2178158
N-(4-fluorobenzyl)-3-(2-furyl)acrylamide
CID 5644611
(5E)-1-benzyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1908236
1-[2-(4-fluorophenyl)ethyl]-5-[(5-methyl-2-furyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 885494
(5Z)-5-(furan-3-ylmethylidene)-6-hydroxy-3-(4-methoxybenzyl)pyrimidine-2,4(3H,5H)-dione
CID 1614302
1-butyl-5-(2-furylmethylene)-3-(2-phenylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1815367
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 1906052
1-(2-chlorobenzyl)-5-[(5-methyl-2-furyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2188292
(5Z)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-3-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 5915936
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 873296
1-benzyl-5-[3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1908237

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 5414770) is (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1.
What is the InChIKey of (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is AXELCUBJYLVWRY-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-12-3-1-10(2-4-12)8-19-15(21)13(14(20)18-16(19)22)7-11-5-6-23-9-11/h1-7,9H,8H2,(H,18,20,22)/b13-7-.
What are the key properties of (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 314.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[(4-fluorophenyl)methyl]-5-(furan-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5414770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).