(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C18H13FN2O4 — CID 873296

IUPAC(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIInChI=1S/C18H13FN2O4/c19-13-8-6-12(7-9-13)11-21-17(23)15(16(22)20-18(21)24)5-1-3-14-4-2-10-25-14/h1-10H,11H2,(H,20,22,24)/b3-1+,15-5-
InChIKeyNJUKUSJSWYRLAQ-JPAWQYAOSA-N
MW340.31 g/mol
LogP2.64
Rot. Bonds4

About (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 873296) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID873296
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIInChI=1S/C18H13FN2O4/c19-13-8-6-12(7-9-13)11-21-17(23)15(16(22)20-18(21)24)5-1-3-14-4-2-10-25-14/h1-10H,11H2,(H,20,22,24)/b3-1+,15-5-
InChIKeyNJUKUSJSWYRLAQ-JPAWQYAOSA-N
XLogP2.64
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 873296) is (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1.
What is the InChIKey of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NJUKUSJSWYRLAQ-JPAWQYAOSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-13-8-6-12(7-9-13)11-21-17(23)15(16(22)20-18(21)24)5-1-3-14-4-2-10-25-14/h1-10H,11H2,(H,20,22,24)/b3-1+,15-5-.
What are the key properties of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 340.31 g/mol, XLogP of 2.64, 4 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-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 873296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).