2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C27H19FN4O4 — CID 1366595

IUPAC2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H19FN4O4/c28-21-11-5-7-13-23(21)32-26(35)20(25(34)30-27(32)36)14-17-15-31(22-12-6-4-10-19(17)22)16-24(33)29-18-8-2-1-3-9-18/h1-15H,16H2,(H,29,33)(H,30,34,36)
InChIKeyGOFVJJKQFLBKSM-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 1366595) has the molecular formula C27H19FN4O4 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
PubChem CID1366595
Molecular FormulaC27H19FN4O4
Molecular Weight482.47 g/mol
Exact Mass482.14
IUPAC Name2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C27H19FN4O4/c28-21-11-5-7-13-23(21)32-26(35)20(25(34)30-27(32)36)14-17-15-31(22-12-6-4-10-19(17)22)16-24(33)29-18-8-2-1-3-9-18/h1-15H,16H2,(H,29,33)(H,30,34,36)
InChIKeyGOFVJJKQFLBKSM-UHFFFAOYSA-N
XLogP4.09
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 1366595) is 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1.
What is the InChIKey of 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The InChIKey is GOFVJJKQFLBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O4/c28-21-11-5-7-13-23(21)32-26(35)20(25(34)30-27(32)36)14-17-15-31(22-12-6-4-10-19(17)22)16-24(33)29-18-8-2-1-3-9-18/h1-15H,16H2,(H,29,33)(H,30,34,36).
What are the key properties of 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 482.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 1366595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).