(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C22H22FN3O4 — CID 7370822

IUPAC(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c(O)c1
InChIInChI=1S/C22H22FN3O4/c1-3-25(4-2)17-10-7-15(19(27)12-17)11-18-20(28)24-22(30)26(21(18)29)13-14-5-8-16(23)9-6-14/h5-12,27H,3-4,13H2,1-2H3,(H,24,28,30)/b18-11-
InChIKeyPVIQKBHTNPHQMU-WQRHYEAKSA-N
MW411.43 g/mol
LogP3.04
Rot. Bonds6

About (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7370822) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID7370822
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c(O)c1
InChIInChI=1S/C22H22FN3O4/c1-3-25(4-2)17-10-7-15(19(27)12-17)11-18-20(28)24-22(30)26(21(18)29)13-14-5-8-16(23)9-6-14/h5-12,27H,3-4,13H2,1-2H3,(H,24,28,30)/b18-11-
InChIKeyPVIQKBHTNPHQMU-WQRHYEAKSA-N
XLogP3.04
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 7370822) is (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c(O)c1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is PVIQKBHTNPHQMU-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-25(4-2)17-10-7-15(19(27)12-17)11-18-20(28)24-22(30)26(21(18)29)13-14-5-8-16(23)9-6-14/h5-12,27H,3-4,13H2,1-2H3,(H,24,28,30)/b18-11-.
What are the key properties of (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 411.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7370822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).