methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

C18H22N4O3 — CID 136557150

IUPACmethyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-14(10-12(11)2)19-17(23)16-21-20-15-7-5-13(18(24)25-3)8-9-22(15)16/h4,6,10,13H,5,7-9H2,1-3H3,(H,19,23)
InChIKeyDKHARKMXZVONFR-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.27
Rot. Bonds3

About methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate

methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 136557150) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID136557150
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)C1CCc2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-14(10-12(11)2)19-17(23)16-21-20-15-7-5-13(18(24)25-3)8-9-22(15)16/h4,6,10,13H,5,7-9H2,1-3H3,(H,19,23)
InChIKeyDKHARKMXZVONFR-UHFFFAOYSA-N
XLogP2.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate with MolForge

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Related Compounds

methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138
methyl 3-(5-methylfuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557127
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
3-N-cyclopentyl-1-N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109074474
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742206
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
1-(azepane-1-carbonyl)-N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109077385
N-(3,4-dimethylphenyl)-1-propanoylpiperidine-4-carboxamide
CID 113006432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The IUPAC name of methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 136557150) is methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is COC(=O)C1CCc2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC1.
What is the InChIKey of methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is DKHARKMXZVONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-4-6-14(10-12(11)2)19-17(23)16-21-20-15-7-5-13(18(24)25-3)8-9-22(15)16/h4,6,10,13H,5,7-9H2,1-3H3,(H,19,23).
What are the key properties of methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylphenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 136557150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).