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

C19H26N4O4 — CID 91910825

IUPAC3-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCc3nn(C)c(=O)n3CC2)cc1OC
InChIInChI=1S/C19H26N4O4/c1-22-19(25)23-11-10-14(6-8-17(23)21-22)20-18(24)9-5-13-4-7-15(26-2)16(12-13)27-3/h4,7,12,14H,5-6,8-11H2,1-3H3,(H,20,24)
InChIKeyOBHBNZCFKKCORN-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.05
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (PubChem CID 91910825) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
PubChem CID91910825
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CCc3nn(C)c(=O)n3CC2)cc1OC
InChIInChI=1S/C19H26N4O4/c1-22-19(25)23-11-10-14(6-8-17(23)21-22)20-18(24)9-5-13-4-7-15(26-2)16(12-13)27-3/h4,7,12,14H,5-6,8-11H2,1-3H3,(H,20,24)
InChIKeyOBHBNZCFKKCORN-UHFFFAOYSA-N
XLogP1.05
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (CID 91910825) is 3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is COc1ccc(CCC(=O)NC2CCc3nn(C)c(=O)n3CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-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 OBHBNZCFKKCORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-22-19(25)23-11-10-14(6-8-17(23)21-22)20-18(24)9-5-13-4-7-15(26-2)16(12-13)27-3/h4,7,12,14H,5-6,8-11H2,1-3H3,(H,20,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
3-(3,4-dimethoxyphenyl)-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 374.44 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-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 91910825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).