8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

C18H16N4O3 — CID 10711894

IUPAC8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H16N4O3/c1-24-14-8-12-9-16-19-20-18(23)22(16)21-17(11-6-4-3-5-7-11)13(12)10-15(14)25-2/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyJYOWSIDFSAVZQS-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.79
Rot. Bonds3

About 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (PubChem CID 10711894) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.

Molecular Properties

Compound Name8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
PubChem CID10711894
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H16N4O3/c1-24-14-8-12-9-16-19-20-18(23)22(16)21-17(11-6-4-3-5-7-11)13(12)10-15(14)25-2/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyJYOWSIDFSAVZQS-UHFFFAOYSA-N
XLogP1.79
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The IUPAC name of 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (CID 10711894) is 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.
What is the SMILES notation for 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The canonical SMILES for 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is COc1cc2c(cc1OC)C(c1ccccc1)=Nn1c(n[nH]c1=O)C2.
What is the InChIKey of 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The InChIKey is JYOWSIDFSAVZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-24-14-8-12-9-16-19-20-18(23)22(16)21-17(11-6-4-3-5-7-11)13(12)10-15(14)25-2/h3-8,10H,9H2,1-2H3,(H,20,23).
What are the key properties of 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one has a molecular weight of 336.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is sourced from PubChem (CID 10711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).