8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

C20H16ClFN4 — CID 70620363

IUPAC8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESCC=C1C(C)=NN=C2CN=C(c3ccccc3F)c3c(Cl)cccc3N12
InChIInChI=1S/C20H16ClFN4/c1-3-16-12(2)24-25-18-11-23-20(13-7-4-5-9-15(13)22)19-14(21)8-6-10-17(19)26(16)18/h3-10H,11H2,1-2H3
InChIKeyYVPOJWGCXMQMHY-UHFFFAOYSA-N
MW366.83 g/mol
LogP4.83
Rot. Bonds1

About 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 70620363) has the molecular formula C20H16ClFN4 and a molecular weight of 366.83 g/mol. Its IUPAC name is 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID70620363
Molecular FormulaC20H16ClFN4
Molecular Weight366.83 g/mol
Exact Mass366.10
IUPAC Name8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESCC=C1C(C)=NN=C2CN=C(c3ccccc3F)c3c(Cl)cccc3N12
InChIInChI=1S/C20H16ClFN4/c1-3-16-12(2)24-25-18-11-23-20(13-7-4-5-9-15(13)22)19-14(21)8-6-10-17(19)26(16)18/h3-10H,11H2,1-2H3
InChIKeyYVPOJWGCXMQMHY-UHFFFAOYSA-N
XLogP4.83
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 70620363) is 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is CC=C1C(C)=NN=C2CN=C(c3ccccc3F)c3c(Cl)cccc3N12.
What is the InChIKey of 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is YVPOJWGCXMQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4/c1-3-16-12(2)24-25-18-11-23-20(13-7-4-5-9-15(13)22)19-14(21)8-6-10-17(19)26(16)18/h3-10H,11H2,1-2H3.
What are the key properties of 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 366.83 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-ethylidene-7-(2-fluorophenyl)-2-methyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 70620363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).