2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C22H24N4O3 — CID 91910696

IUPAC2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CC(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)c1
InChIInChI=1S/C22H24N4O3/c1-29-19-9-5-8-18(14-19)15-21(27)24-11-10-20-23-26(22(28)25(20)13-12-24)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyYFPQEZGISRCEFT-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.73
Rot. Bonds5

About 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910696) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910696
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CC(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)c1
InChIInChI=1S/C22H24N4O3/c1-29-19-9-5-8-18(14-19)15-21(27)24-11-10-20-23-26(22(28)25(20)13-12-24)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyYFPQEZGISRCEFT-UHFFFAOYSA-N
XLogP1.73
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910696) is 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1cccc(CC(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)c1.
What is the InChIKey of 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is YFPQEZGISRCEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-19-9-5-8-18(14-19)15-21(27)24-11-10-20-23-26(22(28)25(20)13-12-24)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 392.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[2-(3-methoxyphenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).