(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H23FN4O4 — CID 46498942

IUPAC(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C26H23FN4O4/c27-20-9-3-5-11-22(20)31-25(34)19(24(33)28-26(31)35)14-17-15-30(21-10-4-2-8-18(17)21)16-23(32)29-12-6-1-7-13-29/h2-5,8-11,14-15H,1,6-7,12-13,16H2,(H,28,33,35)/b19-14+
InChIKeySMQNJMQXTBABNN-XMHGGMMESA-N
MW474.49 g/mol
LogP3.46
Rot. Bonds4

About (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46498942) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID46498942
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C26H23FN4O4/c27-20-9-3-5-11-22(20)31-25(34)19(24(33)28-26(31)35)14-17-15-30(21-10-4-2-8-18(17)21)16-23(32)29-12-6-1-7-13-29/h2-5,8-11,14-15H,1,6-7,12-13,16H2,(H,28,33,35)/b19-14+
InChIKeySMQNJMQXTBABNN-XMHGGMMESA-N
XLogP3.46
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 46498942) is (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12.
What is the InChIKey of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SMQNJMQXTBABNN-XMHGGMMESA-N. The full InChI is InChI=1S/C26H23FN4O4/c27-20-9-3-5-11-22(20)31-25(34)19(24(33)28-26(31)35)14-17-15-30(21-10-4-2-8-18(17)21)16-23(32)29-12-6-1-7-13-29/h2-5,8-11,14-15H,1,6-7,12-13,16H2,(H,28,33,35)/b19-14+.
What are the key properties of (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 474.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-fluorophenyl)-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).