N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C24H26F2N4O2 — CID 25001141

IUPACN-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H26F2N4O2/c25-22-8-18(10-27)9-23(26)21(22)11-28-24(31)16-30-14-19-12-29(13-20(15-30)32-19)7-6-17-4-2-1-3-5-17/h1-5,8-9,19-20H,6-7,11-16H2,(H,28,31)
InChIKeyGCUOLDHBHJVMAZ-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.08
Rot. Bonds7

About N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 25001141) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-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-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID25001141
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC NameN-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H26F2N4O2/c25-22-8-18(10-27)9-23(26)21(22)11-28-24(31)16-30-14-19-12-29(13-20(15-30)32-19)7-6-17-4-2-1-3-5-17/h1-5,8-9,19-20H,6-7,11-16H2,(H,28,31)
InChIKeyGCUOLDHBHJVMAZ-UHFFFAOYSA-N
XLogP2.08
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.08
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-phenylethyl)-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-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 25001141) is N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1cc(F)c(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1.
What is the InChIKey of N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is GCUOLDHBHJVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c25-22-8-18(10-27)9-23(26)21(22)11-28-24(31)16-30-14-19-12-29(13-20(15-30)32-19)7-6-17-4-2-1-3-5-17/h1-5,8-9,19-20H,6-7,11-16H2,(H,28,31).
What are the key properties of N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyano-2,6-difluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 2.08, 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-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 25001141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).