1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C27H26FN3O6 — CID 2947373

IUPAC1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H26FN3O6/c1-35-21-14-17(15-22(36-2)23(21)37-3)16-27(12-11-18-8-6-7-13-29-18)24(32)30-26(34)31(25(27)33)20-10-5-4-9-19(20)28/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,32,34)
InChIKeyHNHMGAGWQHPYDP-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.69
Rot. Bonds9

About 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2947373) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2947373
Molecular FormulaC27H26FN3O6
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC Name1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H26FN3O6/c1-35-21-14-17(15-22(36-2)23(21)37-3)16-27(12-11-18-8-6-7-13-29-18)24(32)30-26(34)31(25(27)33)20-10-5-4-9-19(20)28/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,32,34)
InChIKeyHNHMGAGWQHPYDP-UHFFFAOYSA-N
XLogP3.69
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2947373) is 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1cc(CC2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC.
What is the InChIKey of 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HNHMGAGWQHPYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-35-21-14-17(15-22(36-2)23(21)37-3)16-27(12-11-18-8-6-7-13-29-18)24(32)30-26(34)31(25(27)33)20-10-5-4-9-19(20)28/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,32,34).
What are the key properties of 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 507.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).