(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

C26H28FN3O3 — CID 50860877

IUPAC(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C26H28FN3O3/c1-6-29-22-11-15(2)17(12-18(22)16(3)14-26(29,4)5)13-19-23(31)28-25(33)30(24(19)32)21-10-8-7-9-20(21)27/h7-13,16H,6,14H2,1-5H3,(H,28,31,33)/b19-13-
InChIKeyCYDGQKLYACGTFJ-UYRXBGFRSA-N
MW449.53 g/mol
LogP4.91
Rot. Bonds3

About (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50860877) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50860877
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C26H28FN3O3/c1-6-29-22-11-15(2)17(12-18(22)16(3)14-26(29,4)5)13-19-23(31)28-25(33)30(24(19)32)21-10-8-7-9-20(21)27/h7-13,16H,6,14H2,1-5H3,(H,28,31,33)/b19-13-
InChIKeyCYDGQKLYACGTFJ-UYRXBGFRSA-N
XLogP4.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.91
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 (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 50860877) is (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is CCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)CC1(C)C.
What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CYDGQKLYACGTFJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-6-29-22-11-15(2)17(12-18(22)16(3)14-26(29,4)5)13-19-23(31)28-25(33)30(24(19)32)21-10-8-7-9-20(21)27/h7-13,16H,6,14H2,1-5H3,(H,28,31,33)/b19-13-.
What are the key properties of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 449.53 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50860877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).