4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile

C23H24FN3O3 — CID 18540454

IUPAC4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CC3CN(CC(=O)c4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H24FN3O3/c24-19-5-3-18(4-6-19)23(28)16-27-14-21-12-26(13-22(15-27)30-21)9-10-29-20-7-1-17(11-25)2-8-20/h1-8,21-22H,9-10,12-16H2
InChIKeyWZSGYCQVVPFHIO-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.34
Rot. Bonds7

About 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile

4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile (PubChem CID 18540454) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
PubChem CID18540454
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CC3CN(CC(=O)c4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H24FN3O3/c24-19-5-3-18(4-6-19)23(28)16-27-14-21-12-26(13-22(15-27)30-21)9-10-29-20-7-1-17(11-25)2-8-20/h1-8,21-22H,9-10,12-16H2
InChIKeyWZSGYCQVVPFHIO-UHFFFAOYSA-N
XLogP2.34
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
CID 69401536
2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
CID 90947329
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241
N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide
CID 11569699
tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
CID 67096432
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
CID 155503784
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
CID 11663145

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile (CID 18540454) is 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2CC3CN(CC(=O)c4ccc(F)cc4)CC(C2)O3)cc1.
What is the InChIKey of 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
The InChIKey is WZSGYCQVVPFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-19-5-3-18(4-6-19)23(28)16-27-14-21-12-26(13-22(15-27)30-21)9-10-29-20-7-1-17(11-25)2-8-20/h1-8,21-22H,9-10,12-16H2.
What are the key properties of 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile?
4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile has a molecular weight of 409.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile is sourced from PubChem (CID 18540454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).