3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide

C19H26N4O3 — CID 91910865

IUPAC3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCOc1ccccc1CCC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C19H26N4O3/c1-21(18(24)11-8-14-6-4-5-7-16(14)26-3)15-9-10-17-20-22(2)19(25)23(17)13-12-15/h4-7,15H,8-13H2,1-3H3
InChIKeyLORBSTVGXWCVQZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.39
Rot. Bonds5

About 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide

3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (PubChem CID 91910865) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
PubChem CID91910865
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCOc1ccccc1CCC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C19H26N4O3/c1-21(18(24)11-8-14-6-4-5-7-16(14)26-3)15-9-10-17-20-22(2)19(25)23(17)13-12-15/h4-7,15H,8-13H2,1-3H3
InChIKeyLORBSTVGXWCVQZ-UHFFFAOYSA-N
XLogP1.39
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (CID 91910865) is 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is COc1ccccc1CCC(=O)N(C)C1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The InChIKey is LORBSTVGXWCVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-21(18(24)11-8-14-6-4-5-7-16(14)26-3)15-9-10-17-20-22(2)19(25)23(17)13-12-15/h4-7,15H,8-13H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide has a molecular weight of 358.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is sourced from PubChem (CID 91910865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).