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

C25H24BrN3O4 — CID 50865863

IUPAC(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)C(C)=CC(C)(C)N2C
InChIInChI=1S/C25H24BrN3O4/c1-14-13-25(2,3)28(4)20-12-21(33-5)15(9-18(14)20)10-19-22(30)27-24(32)29(23(19)31)17-8-6-7-16(26)11-17/h6-13H,1-5H3,(H,27,30,32)/b19-10-
InChIKeyZIVLPNCBUXIXJS-GRSHGNNSSA-N
MW510.39 g/mol
LogP4.76
Rot. Bonds3

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

(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50865863) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50865863
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC Name(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)C(C)=CC(C)(C)N2C
InChIInChI=1S/C25H24BrN3O4/c1-14-13-25(2,3)28(4)20-12-21(33-5)15(9-18(14)20)10-19-22(30)27-24(32)29(23(19)31)17-8-6-7-16(26)11-17/h6-13H,1-5H3,(H,27,30,32)/b19-10-
InChIKeyZIVLPNCBUXIXJS-GRSHGNNSSA-N
XLogP4.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.76
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': '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

(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865855
(5Z)-1-(3-chlorophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865960
(5Z)-1-(4-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865848
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865809
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865786
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887476
(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-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868005
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50865863) is (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)C(C)=CC(C)(C)N2C.
What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZIVLPNCBUXIXJS-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-14-13-25(2,3)28(4)20-12-21(33-5)15(9-18(14)20)10-19-22(30)27-24(32)29(23(19)31)17-8-6-7-16(26)11-17/h6-13H,1-5H3,(H,27,30,32)/b19-10-.
What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 510.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).