1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C19H16FN3O4 — CID 1344352

IUPAC1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCCC2)o1
InChIInChI=1S/C19H16FN3O4/c20-12-3-5-13(6-4-12)23-18(25)15(17(24)21-19(23)26)11-14-7-8-16(27-14)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,21,24,26)
InChIKeyNCUTXPFCZWXANS-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1344352) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1344352
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCCC2)o1
InChIInChI=1S/C19H16FN3O4/c20-12-3-5-13(6-4-12)23-18(25)15(17(24)21-19(23)26)11-14-7-8-16(27-14)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,21,24,26)
InChIKeyNCUTXPFCZWXANS-UHFFFAOYSA-N
XLogP2.69
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456
1-(1,3-benzodioxol-5-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1271427
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
1-(3,4-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1276122
1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5209851
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
(5E)-3-(4-chlorophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126175557
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3128350
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3374466

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1344352) is 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCCC2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NCUTXPFCZWXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c20-12-3-5-13(6-4-12)23-18(25)15(17(24)21-19(23)26)11-14-7-8-16(27-14)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,21,24,26).
What are the key properties of 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 369.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1344352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).