4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

C23H23FN2O2 — CID 169160308

IUPAC4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCNC4CC4CC3)c2O1
InChIInChI=1S/C23H23FN2O2/c1-23(18-8-5-14(13-25)11-19(18)24)27-21-4-2-3-17(22(21)28-23)15-6-7-16-12-20(16)26-10-9-15/h2-5,8,11,15-16,20,26H,6-7,9-10,12H2,1H3
InChIKeyGSRVKUGKAHJKSW-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.59
Rot. Bonds2

About 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (PubChem CID 169160308) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
PubChem CID169160308
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCNC4CC4CC3)c2O1
InChIInChI=1S/C23H23FN2O2/c1-23(18-8-5-14(13-25)11-19(18)24)27-21-4-2-3-17(22(21)28-23)15-6-7-16-12-20(16)26-10-9-15/h2-5,8,11,15-16,20,26H,6-7,9-10,12H2,1H3
InChIKeyGSRVKUGKAHJKSW-UHFFFAOYSA-N
XLogP4.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 170095123
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 175721802
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
3-fluoro-4-[2-methyl-4-[1-[[6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167010213
3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
CID 167011363
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
CID 155725099
4-(2-methyl-4-piperidin-4-yl-1,3-benzodioxol-2-yl)-1,3-thiazole
CID 174264808
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170133322
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (CID 169160308) is 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is CC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCNC4CC4CC3)c2O1.
What is the InChIKey of 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The InChIKey is GSRVKUGKAHJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-23(18-8-5-14(13-25)11-19(18)24)27-21-4-2-3-17(22(21)28-23)15-6-7-16-12-20(16)26-10-9-15/h2-5,8,11,15-16,20,26H,6-7,9-10,12H2,1H3.
What are the key properties of 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 169160308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).