(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C26H26FN3O3 — CID 50865710

IUPAC(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C26H26FN3O3/c1-6-16-9-7-8-10-21(16)30-24(32)19(23(31)28-25(30)33)12-17-11-18-15(2)14-26(3,4)29(5)22(18)13-20(17)27/h7-14H,6H2,1-5H3,(H,28,31,33)/b19-12-
InChIKeyLXDGGEWQJRRHMF-UNOMPAQXSA-N
MW447.51 g/mol
LogP4.69
Rot. Bonds3

About (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50865710) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50865710
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O
InChIInChI=1S/C26H26FN3O3/c1-6-16-9-7-8-10-21(16)30-24(32)19(23(31)28-25(30)33)12-17-11-18-15(2)14-26(3,4)29(5)22(18)13-20(17)27/h7-14H,6H2,1-5H3,(H,28,31,33)/b19-12-
InChIKeyLXDGGEWQJRRHMF-UNOMPAQXSA-N
XLogP4.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.69
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': '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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Related Compounds

(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887614
(5E)-1-(2-fluorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887456
(5E)-3-[(2-fluorophenyl)methyl]-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50865522
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865744
(5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869969
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 99887714
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50867414
(5Z)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865735
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869374
(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887476
(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865863

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50865710) is (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc3c(cc2F)N(C)C(C)(C)C=C3C)C1=O.
What is the InChIKey of (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LXDGGEWQJRRHMF-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-6-16-9-7-8-10-21(16)30-24(32)19(23(31)28-25(30)33)12-17-11-18-15(2)14-26(3,4)29(5)22(18)13-20(17)27/h7-14H,6H2,1-5H3,(H,28,31,33)/b19-12-.
What are the key properties of (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 447.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50865710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).