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

C27H20FN3O4 — CID 126237401

IUPAC(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1
InChIInChI=1S/C27H20FN3O4/c1-35-22-8-6-21(7-9-22)31-26(33)23(25(32)29-27(31)34)15-17-5-10-24-19(13-17)11-12-30(24)16-18-3-2-4-20(28)14-18/h2-15H,16H2,1H3,(H,29,32,34)/b23-15-
InChIKeyIMQOIKXPABEYOY-HAHDFKILSA-N
MW469.47 g/mol
LogP4.50
Rot. Bonds5

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

(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126237401) has the molecular formula C27H20FN3O4 and a molecular weight of 469.47 g/mol. Its IUPAC name is (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126237401
Molecular FormulaC27H20FN3O4
Molecular Weight469.47 g/mol
Exact Mass469.14
IUPAC Name(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1
InChIInChI=1S/C27H20FN3O4/c1-35-22-8-6-21(7-9-22)31-26(33)23(25(32)29-27(31)34)15-17-5-10-24-19(13-17)11-12-30(24)16-18-3-2-4-20(28)14-18/h2-15H,16H2,1H3,(H,29,32,34)/b23-15-
InChIKeyIMQOIKXPABEYOY-HAHDFKILSA-N
XLogP4.50
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126252235
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235534
(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
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236974
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126049479
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(5E)-1-(4-ethoxyphenyl)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2294889
(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126243302
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126227139
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126237401) is (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IMQOIKXPABEYOY-HAHDFKILSA-N. The full InChI is InChI=1S/C27H20FN3O4/c1-35-22-8-6-21(7-9-22)31-26(33)23(25(32)29-27(31)34)15-17-5-10-24-19(13-17)11-12-30(24)16-18-3-2-4-20(28)14-18/h2-15H,16H2,1H3,(H,29,32,34)/b23-15-.
What are the key properties of (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 469.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126237401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).