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

C24H26F2N4O3 — CID 69403329

IUPAC4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4cccc(OC(F)F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O3/c25-24(26)33-20-3-1-2-18(10-20)12-30-15-21-13-29(14-22(16-30)32-21)9-8-28-23(31)19-6-4-17(11-27)5-7-19/h1-7,10,21-22,24H,8-9,12-16H2,(H,28,31)
InChIKeySKRDBJZKHKMBHZ-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.47
Rot. Bonds8

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

4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (PubChem CID 69403329) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
PubChem CID69403329
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4cccc(OC(F)F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H26F2N4O3/c25-24(26)33-20-3-1-2-18(10-20)12-30-15-21-13-29(14-22(16-30)32-21)9-8-28-23(31)19-6-4-17(11-27)5-7-19/h1-7,10,21-22,24H,8-9,12-16H2,(H,28,31)
InChIKeySKRDBJZKHKMBHZ-UHFFFAOYSA-N
XLogP2.47
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (CID 69403329) is 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]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-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is N#Cc1ccc(C(=O)NCCN2CC3CN(Cc4cccc(OC(F)F)c4)CC(C2)O3)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The InChIKey is SKRDBJZKHKMBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c25-24(26)33-20-3-1-2-18(10-20)12-30-15-21-13-29(14-22(16-30)32-21)9-8-28-23(31)19-6-4-17(11-27)5-7-19/h1-7,10,21-22,24H,8-9,12-16H2,(H,28,31).
What are the key properties of 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide has a molecular weight of 456.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is sourced from PubChem (CID 69403329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).