2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C12H13FN2O — CID 84787376

IUPAC2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1cccc(F)c1
InChIInChI=1S/C12H13FN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyRCJFGLWNMVFLKK-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.25
Rot. Bonds1

About 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one

2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84787376) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84787376
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)N2c1cccc(F)c1
InChIInChI=1S/C12H13FN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3
InChIKeyRCJFGLWNMVFLKK-UHFFFAOYSA-N
XLogP1.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(aminomethyl)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794618
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70643126
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998228
(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 56858080
4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one
CID 105494346
3-cyclopropyl-1-(3-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64955305
1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64955932
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932661
3-amino-5-(3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 121209523
(1R,2R,6S,7S,8S,10R)-4-(3-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68542080
3-(3-fluorophenyl)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 19846702

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84787376) is 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is CN1CC2CC1C(=O)N2c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is RCJFGLWNMVFLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-14-7-10-6-11(14)12(16)15(10)9-4-2-3-8(13)5-9/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 220.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84787376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).