2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile

C24H25FN2O — CID 143950834

IUPAC2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1O[C@@H]1c2ccccc2C[C@H]1CC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C24H25FN2O/c25-22-6-3-7-23(21(22)12-26)28-24-17(11-16-4-1-2-5-20(16)24)8-15-9-18-13-27-14-19(18)10-15/h1-7,15,17-19,24,27H,8-11,13-14H2/t15?,17-,18-,19+,24+/m1/s1
InChIKeyAJDIAXKRRKDHNZ-HNGMNKIYSA-N
MW376.48 g/mol
LogP4.63
Rot. Bonds4

About 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile

2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile (PubChem CID 143950834) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile
PubChem CID143950834
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1O[C@@H]1c2ccccc2C[C@H]1CC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C24H25FN2O/c25-22-6-3-7-23(21(22)12-26)28-24-17(11-16-4-1-2-5-20(16)24)8-15-9-18-13-27-14-19(18)10-15/h1-7,15,17-19,24,27H,8-11,13-14H2/t15?,17-,18-,19+,24+/m1/s1
InChIKeyAJDIAXKRRKDHNZ-HNGMNKIYSA-N
XLogP4.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile with MolForge

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Related Compounds

2-fluoro-6-(4-hydroxycyclohexyl)oxybenzonitrile
CID 117096352
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
(3aR,6aS)-5-[(1R,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 58393920
3,4-diethylpyrrolidine;(2R)-1-(4-fluoro-2-methylphenoxy)-2-methyl-2,3-dihydro-1H-indene
CID 143951013
2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
CID 67301356
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
CID 66924086
ethanol;[1-(2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 143367533
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile
CID 61026238
2-fluoro-6-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 117096359

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile (CID 143950834) is 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1O[C@@H]1c2ccccc2C[C@H]1CC1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile?
The InChIKey is AJDIAXKRRKDHNZ-HNGMNKIYSA-N. The full InChI is InChI=1S/C24H25FN2O/c25-22-6-3-7-23(21(22)12-26)28-24-17(11-16-4-1-2-5-20(16)24)8-15-9-18-13-27-14-19(18)10-15/h1-7,15,17-19,24,27H,8-11,13-14H2/t15?,17-,18-,19+,24+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile?
2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile has a molecular weight of 376.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-fluorobenzonitrile is sourced from PubChem (CID 143950834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).