1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H26ClN3O4 — CID 167283056

IUPAC1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC[C@@H](/C=C/COc1cccc(Cl)c1)N1CN(Cc2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C26H26ClN3O4/c1-2-21(11-7-15-34-22-12-6-10-20(27)16-22)29-18-28(17-19-8-4-3-5-9-19)30-14-13-23(31)25(32)24(30)26(29)33/h3-14,16,21,32H,2,15,17-18H2,1H3/b11-7+/t21-/m0/s1
InChIKeyFOATWQMAIFBHFL-AKERNLMBSA-N
MW479.96 g/mol
LogP4.17
Rot. Bonds8

About 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167283056) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID167283056
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC[C@@H](/C=C/COc1cccc(Cl)c1)N1CN(Cc2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C26H26ClN3O4/c1-2-21(11-7-15-34-22-12-6-10-20(27)16-22)29-18-28(17-19-8-4-3-5-9-19)30-14-13-23(31)25(32)24(30)26(29)33/h3-14,16,21,32H,2,15,17-18H2,1H3/b11-7+/t21-/m0/s1
InChIKeyFOATWQMAIFBHFL-AKERNLMBSA-N
XLogP4.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-oxo-3-phenylmethoxy-N-propan-2-ylpyridine-2-carboxamide;1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159648538
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 77298155
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167283056) is 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC[C@@H](/C=C/COc1cccc(Cl)c1)N1CN(Cc2ccccc2)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is FOATWQMAIFBHFL-AKERNLMBSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-2-21(11-7-15-34-22-12-6-10-20(27)16-22)29-18-28(17-19-8-4-3-5-9-19)30-14-13-23(31)25(32)24(30)26(29)33/h3-14,16,21,32H,2,15,17-18H2,1H3/b11-7+/t21-/m0/s1.
What are the key properties of 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 479.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167283056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).