benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H23FN2O3 — CID 171946673

IUPACbenzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H23FN2O3/c25-20-10-17(14-26)9-18(11-20)23(28)19-12-21-7-4-8-22(13-19)27(21)24(29)30-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19,21-22H,4,7-8,12-13,15H2
InChIKeyDYSLECNUSSFSQL-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.85
Rot. Bonds4

About benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946673) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946673
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namebenzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H23FN2O3/c25-20-10-17(14-26)9-18(11-20)23(28)19-12-21-7-4-8-22(13-19)27(21)24(29)30-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19,21-22H,4,7-8,12-13,15H2
InChIKeyDYSLECNUSSFSQL-UHFFFAOYSA-N
XLogP4.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942510
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946673) is benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cc(F)cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DYSLECNUSSFSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c25-20-10-17(14-26)9-18(11-20)23(28)19-12-21-7-4-8-22(13-19)27(21)24(29)30-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19,21-22H,4,7-8,12-13,15H2.
What are the key properties of benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).