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

C17H22N4O3 — CID 91910625

IUPAC7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccccc1CCC(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C17H22N4O3/c1-19-17(23)21-12-11-20(10-9-15(21)18-19)16(22)8-7-13-5-3-4-6-14(13)24-2/h3-6H,7-12H2,1-2H3
InChIKeyLXVATLWQYSGXSC-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.61
Rot. Bonds4

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

7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910625) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910625
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccccc1CCC(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C17H22N4O3/c1-19-17(23)21-12-11-20(10-9-15(21)18-19)16(22)8-7-13-5-3-4-6-14(13)24-2/h3-6H,7-12H2,1-2H3
InChIKeyLXVATLWQYSGXSC-UHFFFAOYSA-N
XLogP0.61
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910625) is 7-[3-(2-methoxyphenyl)propanoyl]-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-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1ccccc1CCC(=O)N1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is LXVATLWQYSGXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-19-17(23)21-12-11-20(10-9-15(21)18-19)16(22)8-7-13-5-3-4-6-14(13)24-2/h3-6H,7-12H2,1-2H3.
What are the key properties of 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 330.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methoxyphenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).