10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

C21H18ClFN4 — CID 70620141

IUPAC10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESC=C1C(C)=NN=C2C(CC)N=C(c3ccccc3F)c3ccc(Cl)cc3N12
InChIInChI=1S/C21H18ClFN4/c1-4-18-21-26-25-12(2)13(3)27(21)19-11-14(22)9-10-16(19)20(24-18)15-7-5-6-8-17(15)23/h5-11,18H,3-4H2,1-2H3
InChIKeyIARURBXUMIGPDC-UHFFFAOYSA-N
MW380.85 g/mol
LogP5.22
Rot. Bonds2

About 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 70620141) has the molecular formula C21H18ClFN4 and a molecular weight of 380.85 g/mol. Its IUPAC name is 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID70620141
Molecular FormulaC21H18ClFN4
Molecular Weight380.85 g/mol
Exact Mass380.12
IUPAC Name10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESC=C1C(C)=NN=C2C(CC)N=C(c3ccccc3F)c3ccc(Cl)cc3N12
InChIInChI=1S/C21H18ClFN4/c1-4-18-21-26-25-12(2)13(3)27(21)19-11-14(22)9-10-16(19)20(24-18)15-7-5-6-8-17(15)23/h5-11,18H,3-4H2,1-2H3
InChIKeyIARURBXUMIGPDC-UHFFFAOYSA-N
XLogP5.22
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 70620141) is 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is C=C1C(C)=NN=C2C(CC)N=C(c3ccccc3F)c3ccc(Cl)cc3N12.
What is the InChIKey of 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is IARURBXUMIGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4/c1-4-18-21-26-25-12(2)13(3)27(21)19-11-14(22)9-10-16(19)20(24-18)15-7-5-6-8-17(15)23/h5-11,18H,3-4H2,1-2H3.
What are the key properties of 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 380.85 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-5-ethyl-7-(2-fluorophenyl)-2-methyl-1-methylidene-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 70620141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).