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

C23H25FN4O2 — CID 24998563

IUPACN-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H25FN4O2/c24-20-7-5-19(6-8-20)11-27-12-21-14-28(15-22(13-27)30-21)16-23(29)26-10-18-3-1-17(9-25)2-4-18/h1-8,21-22H,10-16H2,(H,26,29)
InChIKeyOQRMJUURODVZJM-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.90
Rot. Bonds6

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

N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 24998563) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID24998563
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H25FN4O2/c24-20-7-5-19(6-8-20)11-27-12-21-14-28(15-22(13-27)30-21)16-23(29)26-10-18-3-1-17(9-25)2-4-18/h1-8,21-22H,10-16H2,(H,26,29)
InChIKeyOQRMJUURODVZJM-UHFFFAOYSA-N
XLogP1.90
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N1-(2-(4-fluorophenyl)-2-morpholinoethyl)-N2-(4-methylbenzyl)oxalamide
CID 18589258
3-Fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile
CID 32743343
4-Fluoro-3-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile
CID 32743345
1-[2-[7-[(4-Cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-[(4-fluorophenyl)methyl]urea
CID 11633514
N-[(4-cyanophenyl)methyl]-2-[7-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998560
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-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide
CID 24999481
N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[2-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24999482
N-[(4-cyanophenyl)methyl]-N-methyl-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25000108
N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25000804
N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-[2-(2-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25001140
N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25001141

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 24998563) is N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is OQRMJUURODVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-20-7-5-19(6-8-20)11-27-12-21-14-28(15-22(13-27)30-21)16-23(29)26-10-18-3-1-17(9-25)2-4-18/h1-8,21-22H,10-16H2,(H,26,29).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 24998563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).