4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole

C15H21N3O — CID 70887571

IUPAC4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESC[C@@H]1CCCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C15H21N3O/c1-12-5-2-3-9-18(10-8-12)11-13-6-4-7-14-15(13)17-19-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3/t12-/m1/s1
InChIKeyUGAXZIJAIGIPHS-GFCCVEGCSA-N
MW259.35 g/mol
LogP3.23
Rot. Bonds2

About 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole

4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 70887571) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID70887571
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESC[C@@H]1CCCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C15H21N3O/c1-12-5-2-3-9-18(10-8-12)11-13-6-4-7-14-15(13)17-19-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3/t12-/m1/s1
InChIKeyUGAXZIJAIGIPHS-GFCCVEGCSA-N
XLogP3.23
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 126437669
4-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 131934227
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032
[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45211325
1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95869172
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74244458
[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131947699
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
CID 97285714
8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72872853
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole (CID 70887571) is 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole is C[C@@H]1CCCCN(Cc2cccc3nonc23)CC1.
What is the InChIKey of 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is UGAXZIJAIGIPHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-5-2-3-9-18(10-8-12)11-13-6-4-7-14-15(13)17-19-16-14/h4,6-7,12H,2-3,5,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole?
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 259.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 70887571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).