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

C24H25F3N4O2 — CID 25001140

IUPACN-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-[2-(2-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4F)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H25F3N4O2/c25-21-4-2-1-3-17(21)5-6-30-11-18-13-31(14-19(12-30)33-18)15-24(32)29-10-20-22(26)7-16(9-28)8-23(20)27/h1-4,7-8,18-19H,5-6,10-15H2,(H,29,32)
InChIKeyVZSPTMGAIVOQTJ-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.22
Rot. Bonds7

About 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

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 (PubChem CID 25001140) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-[2-(2-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID25001140
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-[2-(2-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4F)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H25F3N4O2/c25-21-4-2-1-3-17(21)5-6-30-11-18-13-31(14-19(12-30)33-18)15-24(32)29-10-20-22(26)7-16(9-28)8-23(20)27/h1-4,7-8,18-19H,5-6,10-15H2,(H,29,32)
InChIKeyVZSPTMGAIVOQTJ-UHFFFAOYSA-N
XLogP2.22
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4F)CC(C2)O3)c(F)c1.
What is the InChIKey of 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?
The InChIKey is VZSPTMGAIVOQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c25-21-4-2-1-3-17(21)5-6-30-11-18-13-31(14-19(12-30)33-18)15-24(32)29-10-20-22(26)7-16(9-28)8-23(20)27/h1-4,7-8,18-19H,5-6,10-15H2,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 458.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25001140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).