(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione

C28H22FN3O5 — CID 126252235

IUPAC(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)c(OC)c1
InChIInChI=1S/C28H22FN3O5/c1-36-21-7-9-24(25(15-21)37-2)32-27(34)22(26(33)30-28(32)35)14-17-6-8-23-19(12-17)10-11-31(23)16-18-4-3-5-20(29)13-18/h3-15H,16H2,1-2H3,(H,30,33,35)/b22-14-
InChIKeyDFDWTHFAWVKNFG-HMAPJEAMSA-N
MW499.50 g/mol
LogP4.51
Rot. Bonds6

About (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126252235) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126252235
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Name(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)c(OC)c1
InChIInChI=1S/C28H22FN3O5/c1-36-21-7-9-24(25(15-21)37-2)32-27(34)22(26(33)30-28(32)35)14-17-6-8-23-19(12-17)10-11-31(23)16-18-4-3-5-20(29)13-18/h3-15H,16H2,1-2H3,(H,30,33,35)/b22-14-
InChIKeyDFDWTHFAWVKNFG-HMAPJEAMSA-N
XLogP4.51
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126237401
(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126258577
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255660
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235534
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236974
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126243302
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
1-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6815224
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132676391
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4022999

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126252235) is (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DFDWTHFAWVKNFG-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-36-21-7-9-24(25(15-21)37-2)32-27(34)22(26(33)30-28(32)35)14-17-6-8-23-19(12-17)10-11-31(23)16-18-4-3-5-20(29)13-18/h3-15H,16H2,1-2H3,(H,30,33,35)/b22-14-.
What are the key properties of (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 499.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126252235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).