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

C24H26F2N4O2 — CID 69400901

IUPAC4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(CCc4ccc(F)cc4F)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O2/c25-20-6-5-18(23(26)11-20)7-9-29-13-21-15-30(16-22(14-29)32-21)10-8-28-24(31)19-3-1-17(12-27)2-4-19/h1-6,11,21-22H,7-10,13-16H2,(H,28,31)
InChIKeyNXDSMVLJUOGXSX-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.19
Rot. Bonds7

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

4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (PubChem CID 69400901) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
PubChem CID69400901
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(CCc4ccc(F)cc4F)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O2/c25-20-6-5-18(23(26)11-20)7-9-29-13-21-15-30(16-22(14-29)32-21)10-8-28-24(31)19-3-1-17(12-27)2-4-19/h1-6,11,21-22H,7-10,13-16H2,(H,28,31)
InChIKeyNXDSMVLJUOGXSX-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (CID 69400901) is 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-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-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is N#Cc1ccc(C(=O)NCCN2CC3CN(CCc4ccc(F)cc4F)CC(C2)O3)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The InChIKey is NXDSMVLJUOGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c25-20-6-5-18(23(26)11-20)7-9-29-13-21-15-30(16-22(14-29)32-21)10-8-28-24(31)19-3-1-17(12-27)2-4-19/h1-6,11,21-22H,7-10,13-16H2,(H,28,31).
What are the key properties of 4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide has a molecular weight of 440.49 g/mol, XLogP of 2.19, 7 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-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is sourced from PubChem (CID 69400901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).