1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H21ClFN3O4 — CID 147573781

IUPAC1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(Cc2ccccc2)CN1C/C=C/COc1cccc(F)c1Cl
InChIInChI=1S/C24H21ClFN3O4/c25-21-18(26)9-6-10-20(21)33-14-5-4-12-27-16-28(15-17-7-2-1-3-8-17)29-13-11-19(30)23(31)22(29)24(27)32/h1-11,13,31H,12,14-16H2/b5-4+
InChIKeyFVBDJFQGVJWAIL-SNAWJCMRSA-N
MW469.90 g/mol
LogP3.53
Rot. Bonds7

About 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 147573781) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID147573781
Molecular FormulaC24H21ClFN3O4
Molecular Weight469.90 g/mol
Exact Mass469.12
IUPAC Name1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(Cc2ccccc2)CN1C/C=C/COc1cccc(F)c1Cl
InChIInChI=1S/C24H21ClFN3O4/c25-21-18(26)9-6-10-20(21)33-14-5-4-12-27-16-28(15-17-7-2-1-3-8-17)29-13-11-19(30)23(31)22(29)24(27)32/h1-11,13,31H,12,14-16H2/b5-4+
InChIKeyFVBDJFQGVJWAIL-SNAWJCMRSA-N
XLogP3.53
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 147573781) is 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(Cc2ccccc2)CN1C/C=C/COc1cccc(F)c1Cl.
What is the InChIKey of 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is FVBDJFQGVJWAIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c25-21-18(26)9-6-10-20(21)33-14-5-4-12-27-16-28(15-17-7-2-1-3-8-17)29-13-11-19(30)23(31)22(29)24(27)32/h1-11,13,31H,12,14-16H2/b5-4+.
What are the key properties of 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 469.90 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 147573781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).