4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole

C23H27FN4O — CID 155782565

IUPAC4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole
SMILESCCOC1(c2cc(F)cc3n[nH]nc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H27FN4O/c1-2-29-23(20-11-19(24)12-21-22(20)26-27-25-21)17-9-6-10-18(23)15-28(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,2,6,9-10,13-15H2,1H3,(H,25,26,27)
InChIKeyPOZWJMINRRTJPS-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.26
Rot. Bonds5

About 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole

4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole (PubChem CID 155782565) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole.

Molecular Properties

Compound Name4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole
PubChem CID155782565
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole
SMILESCCOC1(c2cc(F)cc3n[nH]nc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H27FN4O/c1-2-29-23(20-11-19(24)12-21-22(20)26-27-25-21)17-9-6-10-18(23)15-28(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,2,6,9-10,13-15H2,1H3,(H,25,26,27)
InChIKeyPOZWJMINRRTJPS-UHFFFAOYSA-N
XLogP4.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole with MolForge

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Related Compounds

4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole
CID 155782550
9-ethoxy-9-phenyl-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonane
CID 24833907
4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-benzimidazole
CID 155782582
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
CID 69428465
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 139383318
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
3-benzyl-7-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 3078265
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole?
The IUPAC name of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole (CID 155782565) is 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole.
What is the SMILES notation for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole?
The canonical SMILES for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole is CCOC1(c2cc(F)cc3n[nH]nc23)C2CCCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole?
The InChIKey is POZWJMINRRTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-2-29-23(20-11-19(24)12-21-22(20)26-27-25-21)17-9-6-10-18(23)15-28(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,2,6,9-10,13-15H2,1H3,(H,25,26,27).
What are the key properties of 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole?
4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole has a molecular weight of 394.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole is sourced from PubChem (CID 155782565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).