8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane

C18H21N3 — CID 22647066

IUPAC8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
SMILESc1ccc(CN2CC3CCN(c4cccnc4)CC32)cc1
InChIInChI=1S/C18H21N3/c1-2-5-15(6-3-1)12-21-13-16-8-10-20(14-18(16)21)17-7-4-9-19-11-17/h1-7,9,11,16,18H,8,10,12-14H2
InChIKeyLVKODCKNVBBJSA-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.79
Rot. Bonds3

About 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane

8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane (PubChem CID 22647066) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
PubChem CID22647066
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
SMILESc1ccc(CN2CC3CCN(c4cccnc4)CC32)cc1
InChIInChI=1S/C18H21N3/c1-2-5-15(6-3-1)12-21-13-16-8-10-20(14-18(16)21)17-7-4-9-19-11-17/h1-7,9,11,16,18H,8,10,12-14H2
InChIKeyLVKODCKNVBBJSA-UHFFFAOYSA-N
XLogP2.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1-pyridin-3-ylpiperidin-4-yl) hypochlorite
CID 174467060
3-pyridin-3-yl-3-azabicyclo[3.1.0]hexane
CID 175933789
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane?
The IUPAC name of 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane (CID 22647066) is 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane?
The canonical SMILES for 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane is c1ccc(CN2CC3CCN(c4cccnc4)CC32)cc1.
What is the InChIKey of 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane?
The InChIKey is LVKODCKNVBBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-5-15(6-3-1)12-21-13-16-8-10-20(14-18(16)21)17-7-4-9-19-11-17/h1-7,9,11,16,18H,8,10,12-14H2.
What are the key properties of 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane?
8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane has a molecular weight of 279.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 22647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).