3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride

C14H18ClFN2O — CID 86780037

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H17FN2O.ClH/c15-11-3-1-10(2-4-11)14(18)17-8-7-12-5-6-13(9-17)16-12;/h1-4,12-13,16H,5-9H2;1H
InChIKeyAQEVQFXGLNOCCK-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.21
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride (PubChem CID 86780037) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
PubChem CID86780037
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H17FN2O.ClH/c15-11-3-1-10(2-4-11)14(18)17-8-7-12-5-6-13(9-17)16-12;/h1-4,12-13,16H,5-9H2;1H
InChIKeyAQEVQFXGLNOCCK-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
(4-cyclopentylsulfonylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637060
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride
CID 119635614
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride (CID 86780037) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride is Cl.O=C(c1ccc(F)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride?
The InChIKey is AQEVQFXGLNOCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O.ClH/c15-11-3-1-10(2-4-11)14(18)17-8-7-12-5-6-13(9-17)16-12;/h1-4,12-13,16H,5-9H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride has a molecular weight of 284.76 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 86780037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).