(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

C25H26FN3O3 — CID 124648981

IUPAC(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C25H26FN3O3/c1-5-28-21-10-9-16(11-19(21)15(2)14-25(28,3)4)12-20-22(30)27-24(32)29(23(20)31)18-8-6-7-17(26)13-18/h6-13,15H,5,14H2,1-4H3,(H,27,30,32)/b20-12+/t15-/m1/s1
InChIKeyGYNXPGDRRCGGLQ-RVZJCZPVSA-N
MW435.50 g/mol
LogP4.60
Rot. Bonds3

About (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124648981) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124648981
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C25H26FN3O3/c1-5-28-21-10-9-16(11-19(21)15(2)14-25(28,3)4)12-20-22(30)27-24(32)29(23(20)31)18-8-6-7-17(26)13-18/h6-13,15H,5,14H2,1-4H3,(H,27,30,32)/b20-12+/t15-/m1/s1
InChIKeyGYNXPGDRRCGGLQ-RVZJCZPVSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.60
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'}

Analyze (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132679516
(5E)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132673510
(5E)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 132674186
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860050
(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862426
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132944286
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860228
(5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124649387
(5Z)-1-(4-methoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50862439
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50861174
(4Z)-4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50860347
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50861061

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124648981) is (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc2[C@H](C)CC1(C)C.
What is the InChIKey of (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GYNXPGDRRCGGLQ-RVZJCZPVSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-5-28-21-10-9-16(11-19(21)15(2)14-25(28,3)4)12-20-22(30)27-24(32)29(23(20)31)18-8-6-7-17(26)13-18/h6-13,15H,5,14H2,1-4H3,(H,27,30,32)/b20-12+/t15-/m1/s1.
What are the key properties of (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 435.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124648981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).