7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

C23H22ClN5O — CID 21441572

IUPAC7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESO=c1c(CCN2CCCC2)nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H22ClN5O/c24-18-9-3-1-7-16(18)22-17-8-2-4-10-20(17)29-21(15-25-22)27-26-19(23(29)30)11-14-28-12-5-6-13-28/h1-4,7-10H,5-6,11-15H2
InChIKeyRIZXVEUZFYYMKG-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.27
Rot. Bonds4

About 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (PubChem CID 21441572) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
PubChem CID21441572
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESO=c1c(CCN2CCCC2)nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H22ClN5O/c24-18-9-3-1-7-16(18)22-17-8-2-4-10-20(17)29-21(15-25-22)27-26-19(23(29)30)11-14-28-12-5-6-13-28/h1-4,7-10H,5-6,11-15H2
InChIKeyRIZXVEUZFYYMKG-UHFFFAOYSA-N
XLogP3.27
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The IUPAC name of 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (CID 21441572) is 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is O=c1c(CCN2CCCC2)nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The InChIKey is RIZXVEUZFYYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-18-9-3-1-7-16(18)22-17-8-2-4-10-20(17)29-21(15-25-22)27-26-19(23(29)30)11-14-28-12-5-6-13-28/h1-4,7-10H,5-6,11-15H2.
What are the key properties of 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one has a molecular weight of 419.92 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 21441572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).