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

C23H24F2N4O2 — CID 69401625

IUPAC4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4c(F)cccc4F)CC(C2)O3)cc1
InChIInChI=1S/C23H24F2N4O2/c24-21-2-1-3-22(25)20(21)15-29-13-18-11-28(12-19(14-29)31-18)9-8-27-23(30)17-6-4-16(10-26)5-7-17/h1-7,18-19H,8-9,11-15H2,(H,27,30)
InChIKeyZFOAKQUDMZBWDI-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.15
Rot. Bonds6

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

4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (PubChem CID 69401625) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
PubChem CID69401625
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4c(F)cccc4F)CC(C2)O3)cc1
InChIInChI=1S/C23H24F2N4O2/c24-21-2-1-3-22(25)20(21)15-29-13-18-11-28(12-19(14-29)31-18)9-8-27-23(30)17-6-4-16(10-26)5-7-17/h1-7,18-19H,8-9,11-15H2,(H,27,30)
InChIKeyZFOAKQUDMZBWDI-UHFFFAOYSA-N
XLogP2.15
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69403329
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
CID 69401536
2-[7-[2-[(4-cyanobenzoyl)amino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2,4,4-trimethylpentanoic acid
CID 69432892
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
4-cyano-N-[(2,6-difluorophenyl)methyl]benzamide
CID 69070072
3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
CID 69401630
2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096712
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925723
4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide
CID 68519092
4-cyano-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892547
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925665

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (CID 69401625) is 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is N#Cc1ccc(C(=O)NCCN2CC3CN(Cc4c(F)cccc4F)CC(C2)O3)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The InChIKey is ZFOAKQUDMZBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c24-21-2-1-3-22(25)20(21)15-29-13-18-11-28(12-19(14-29)31-18)9-8-27-23(30)17-6-4-16(10-26)5-7-17/h1-7,18-19H,8-9,11-15H2,(H,27,30).
What are the key properties of 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is sourced from PubChem (CID 69401625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).