chempirical

(R)-(7-Methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

C16H21N5OCAS 1030377-32-2299.38 g/mol

Open in Covalent MOL file
NHNONNN
AmideSecondary amine

Properties

Molecular formula
C16H21N5O
Molar mass
299.38 g/mol
Exact mass
299.1746 Da
logP
1.40Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1030377-32-2
SMILES
C[C@@H]1CCNCCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3
InChIKey
FURCQDWTOXYTNN-CYBMUJFWSA-N
InChI
InChI=1S/C16H21N5O/c1-12-3-4-15(21-18-7-8-19-21)14(11-12)16(22)20-10-9-17-6-5-13(20)2/h3-4,7-8,11,13,17H,5-6,9-10H2,1-2H3/t13-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (R)-(7-Methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Suvorexant1030377-33-355 % similar 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid956317-36-547 % similar 1-(4-Methyl-2-pyridinyl)piperazine34803-67-333 % similar 1-(2,5-Dimethylphenyl)piperazine1013-25-831 % similar 1-(2,4-Dimethylphenyl)piperazine1013-76-931 % similar 1-(3-Methylbenzyl)piperazine5321-48-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook