3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone

C15H18F2N2O2 — CID 81486182

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18F2N2O2/c16-15(17)21-13-4-2-1-3-12(13)14(20)19-8-7-10-5-6-11(9-19)18-10/h1-4,10-11,15,18H,5-9H2
InChIKeyKBLBKNCHTKWUDI-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.25
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone (PubChem CID 81486182) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
PubChem CID81486182
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18F2N2O2/c16-15(17)21-13-4-2-1-3-12(13)14(20)19-8-7-10-5-6-11(9-19)18-10/h1-4,10-11,15,18H,5-9H2
InChIKeyKBLBKNCHTKWUDI-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[2-(difluoromethoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577090
2-[2-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenoxy]acetamide;hydrochloride
CID 119639113
[2-[(2-chlorophenyl)methoxy]phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638428
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
[2-(difluoromethoxy)phenyl]-[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 97141421
[(3R)-3-aminopyrrolidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone
CID 119409468
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone (CID 81486182) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone?
The InChIKey is KBLBKNCHTKWUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-15(17)21-13-4-2-1-3-12(13)14(20)19-8-7-10-5-6-11(9-19)18-10/h1-4,10-11,15,18H,5-9H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone has a molecular weight of 296.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 81486182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).