N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C25H28F2N4O3 — CID 24998241

IUPACN-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4cc(F)cc(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C25H28F2N4O3/c26-20-8-21(27)10-22(9-20)33-7-1-6-30-13-23-15-31(16-24(14-30)34-23)17-25(32)29-12-19-4-2-18(11-28)3-5-19/h2-5,8-10,23-24H,1,6-7,12-17H2,(H,29,32)
InChIKeyMFJXTPCICOYOLJ-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.31
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 24998241) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID24998241
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4cc(F)cc(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C25H28F2N4O3/c26-20-8-21(27)10-22(9-20)33-7-1-6-30-13-23-15-31(16-24(14-30)34-23)17-25(32)29-12-19-4-2-18(11-28)3-5-19/h2-5,8-10,23-24H,1,6-7,12-17H2,(H,29,32)
InChIKeyMFJXTPCICOYOLJ-UHFFFAOYSA-N
XLogP2.31
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 25001749
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
2-[7-[2-(4-chlorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 24998867
N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998866
N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25002076
2-[7-[2-(tert-butylamino)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 69402534
4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
CID 18540454
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
CID 11663145
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-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925723

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of 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) is N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4cc(F)cc(F)c4)CC(C2)O3)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is MFJXTPCICOYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c26-20-8-21(27)10-22(9-20)33-7-1-6-30-13-23-15-31(16-24(14-30)34-23)17-25(32)29-12-19-4-2-18(11-28)3-5-19/h2-5,8-10,23-24H,1,6-7,12-17H2,(H,29,32).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 470.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 24998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).