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

C17H21N3O2 — CID 164640533

IUPACmethyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(Cc3ccccc3C)n2CC1
InChIInChI=1S/C17H21N3O2/c1-12-5-3-4-6-14(12)11-16-19-18-15-8-7-13(17(21)22-2)9-10-20(15)16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyAAQCMZVIQHLXPK-ZDUSSCGKSA-N
MW299.37 g/mol
LogP2.30
Rot. Bonds3

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

methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (PubChem CID 164640533) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
PubChem CID164640533
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(Cc3ccccc3C)n2CC1
InChIInChI=1S/C17H21N3O2/c1-12-5-3-4-6-14(12)11-16-19-18-15-8-7-13(17(21)22-2)9-10-20(15)16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyAAQCMZVIQHLXPK-ZDUSSCGKSA-N
XLogP2.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The IUPAC name of methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate (CID 164640533) is methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The canonical SMILES for methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is COC(=O)[C@H]1CCc2nnc(Cc3ccccc3C)n2CC1.
What is the InChIKey of methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
The InChIKey is AAQCMZVIQHLXPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-3-4-6-14(12)11-16-19-18-15-8-7-13(17(21)22-2)9-10-20(15)16/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate?
methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate is sourced from PubChem (CID 164640533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).