(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

C26H18FN3O3 — CID 2221161

IUPAC(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H18FN3O3/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)/b20-14+
InChIKeyQBLFZFAXWOJNTL-XSFVSMFZSA-N
MW439.45 g/mol
LogP4.50
Rot. Bonds4

About (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2221161) has the molecular formula C26H18FN3O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2221161
Molecular FormulaC26H18FN3O3
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Name(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H18FN3O3/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)/b20-14+
InChIKeyQBLFZFAXWOJNTL-XSFVSMFZSA-N
XLogP4.50
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532883
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366595
1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3579251
1-(2-fluorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3292219
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 2221161) is (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QBLFZFAXWOJNTL-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H18FN3O3/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)/b20-14+.
What are the key properties of (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 439.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2221161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).