N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide

C24H26F2N4O3 — CID 69401536

IUPACN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
SMILESN#Cc1ccc(OCCN2CC3CN(CCNC(=O)c4ccc(F)c(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O3/c25-22-6-3-18(11-23(22)26)24(31)28-7-8-29-13-20-15-30(16-21(14-29)33-20)9-10-32-19-4-1-17(12-27)2-5-19/h1-6,11,20-21H,7-10,13-16H2,(H,28,31)
InChIKeyWPQMOJIGFBGMMH-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.03
Rot. Bonds8

About N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide

N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide (PubChem CID 69401536) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
PubChem CID69401536
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
SMILESN#Cc1ccc(OCCN2CC3CN(CCNC(=O)c4ccc(F)c(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O3/c25-22-6-3-18(11-23(22)26)24(31)28-7-8-29-13-20-15-30(16-21(14-29)33-20)9-10-32-19-4-1-17(12-27)2-5-19/h1-6,11,20-21H,7-10,13-16H2,(H,28,31)
InChIKeyWPQMOJIGFBGMMH-UHFFFAOYSA-N
XLogP2.03
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69401625
4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
CID 18540454
2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096712
4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69403329
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925723
N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide
CID 11569699
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-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid
CID 69432892
3,4-difluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30349624
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925665
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-[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 N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide (CID 69401536) is N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide is N#Cc1ccc(OCCN2CC3CN(CCNC(=O)c4ccc(F)c(F)c4)CC(C2)O3)cc1.
What is the InChIKey of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide?
The InChIKey is WPQMOJIGFBGMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c25-22-6-3-18(11-23(22)26)24(31)28-7-8-29-13-20-15-30(16-21(14-29)33-20)9-10-32-19-4-1-17(12-27)2-5-19/h1-6,11,20-21H,7-10,13-16H2,(H,28,31).
What are the key properties of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide?
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide has a molecular weight of 456.49 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 69401536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).