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

C16H20N4O3 — CID 91910613

IUPAC7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1
InChIInChI=1S/C16H20N4O3/c1-18-16(22)20-9-8-19(7-6-14(20)17-18)15(21)11-12-4-3-5-13(10-12)23-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyVOQNHMNDPUYVFD-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.22
Rot. Bonds3

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

7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910613) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910613
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1
InChIInChI=1S/C16H20N4O3/c1-18-16(22)20-9-8-19(7-6-14(20)17-18)15(21)11-12-4-3-5-13(10-12)23-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyVOQNHMNDPUYVFD-UHFFFAOYSA-N
XLogP0.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910613) is 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1cccc(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1.
What is the InChIKey of 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is VOQNHMNDPUYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-18-16(22)20-9-8-19(7-6-14(20)17-18)15(21)11-12-4-3-5-13(10-12)23-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 316.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-methoxyphenyl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).