2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone

C20H28N6O2 — CID 162626739

IUPAC2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
SMILESCN(CC(=O)N1CCc2nc(C3CCOCC3)nn2CC1)Cc1ccncc1
InChIInChI=1S/C20H28N6O2/c1-24(14-16-2-7-21-8-3-16)15-19(27)25-9-4-18-22-20(23-26(18)11-10-25)17-5-12-28-13-6-17/h2-3,7-8,17H,4-6,9-15H2,1H3
InChIKeySEHIRHZCFDGZHY-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.08
Rot. Bonds5

About 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone

2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone (PubChem CID 162626739) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
PubChem CID162626739
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
SMILESCN(CC(=O)N1CCc2nc(C3CCOCC3)nn2CC1)Cc1ccncc1
InChIInChI=1S/C20H28N6O2/c1-24(14-16-2-7-21-8-3-16)15-19(27)25-9-4-18-22-20(23-26(18)11-10-25)17-5-12-28-13-6-17/h2-3,7-8,17H,4-6,9-15H2,1H3
InChIKeySEHIRHZCFDGZHY-UHFFFAOYSA-N
XLogP1.08
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone (CID 162626739) is 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone is CN(CC(=O)N1CCc2nc(C3CCOCC3)nn2CC1)Cc1ccncc1.
What is the InChIKey of 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is SEHIRHZCFDGZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-24(14-16-2-7-21-8-3-16)15-19(27)25-9-4-18-22-20(23-26(18)11-10-25)17-5-12-28-13-6-17/h2-3,7-8,17H,4-6,9-15H2,1H3.
What are the key properties of 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone?
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 162626739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).