N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide

C25H28F2N4O2 — CID 24999481

IUPACN-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3c(F)cccc3F)CC(C1)O2
InChIInChI=1S/C25H28F2N4O2/c1-29(12-19-7-5-18(11-28)6-8-19)25(32)17-31-15-20-13-30(14-21(16-31)33-20)10-9-22-23(26)3-2-4-24(22)27/h2-8,20-21H,9-10,12-17H2,1H3
InChIKeyRONLWVULUPOUTK-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.42
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide

N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide (PubChem CID 24999481) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide
PubChem CID24999481
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3c(F)cccc3F)CC(C1)O2
InChIInChI=1S/C25H28F2N4O2/c1-29(12-19-7-5-18(11-28)6-8-19)25(32)17-31-15-20-13-30(14-21(16-31)33-20)10-9-22-23(26)3-2-4-24(22)27/h2-8,20-21H,9-10,12-17H2,1H3
InChIKeyRONLWVULUPOUTK-UHFFFAOYSA-N
XLogP2.42
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide?
The IUPAC name of 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) is N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide is CN(Cc1ccc(C#N)cc1)C(=O)CN1CC2CN(CCc3c(F)cccc3F)CC(C1)O2.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide?
The InChIKey is RONLWVULUPOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-29(12-19-7-5-18(11-28)6-8-19)25(32)17-31-15-20-13-30(14-21(16-31)33-20)10-9-22-23(26)3-2-4-24(22)27/h2-8,20-21H,9-10,12-17H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide?
N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide has a molecular weight of 454.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[7-[2-(2,6-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-methylacetamide is sourced from PubChem (CID 24999481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).