5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one

C16H17N3O — CID 117016029

IUPAC5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESO=C1c2ccccc2CNCCN1Cc1ccccn1
InChIInChI=1S/C16H17N3O/c20-16-15-7-2-1-5-13(15)11-17-9-10-19(16)12-14-6-3-4-8-18-14/h1-8,17H,9-12H2
InChIKeyXHKCRKYGLQLBSF-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.83
Rot. Bonds2

About 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one

5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (PubChem CID 117016029) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.

Molecular Properties

Compound Name5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
PubChem CID117016029
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESO=C1c2ccccc2CNCCN1Cc1ccccn1
InChIInChI=1S/C16H17N3O/c20-16-15-7-2-1-5-13(15)11-17-9-10-19(16)12-14-6-3-4-8-18-14/h1-8,17H,9-12H2
InChIKeyXHKCRKYGLQLBSF-UHFFFAOYSA-N
XLogP1.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016011
5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016023
3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
CID 158240536
2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104809284
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115741374
2-[(5-aminopyrazin-2-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 103057379
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
CID 117016241
7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
CID 117014948

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The IUPAC name of 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (CID 117016029) is 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.
What is the SMILES notation for 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The canonical SMILES for 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is O=C1c2ccccc2CNCCN1Cc1ccccn1.
What is the InChIKey of 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The InChIKey is XHKCRKYGLQLBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16-15-7-2-1-5-13(15)11-17-9-10-19(16)12-14-6-3-4-8-18-14/h1-8,17H,9-12H2.
What are the key properties of 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one has a molecular weight of 267.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is sourced from PubChem (CID 117016029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).