1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one

C9H13FN2O — CID 175783840

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C2CCC1CNC2
InChIInChI=1S/C9H13FN2O/c1-6(10)9(13)12-7-2-3-8(12)5-11-4-7/h7-8,11H,1-5H2
InChIKeyLEOLFKMFRUZWDE-UHFFFAOYSA-N
MW184.21 g/mol
LogP0.43
Rot. Bonds1

About 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one (PubChem CID 175783840) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one
PubChem CID175783840
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C2CCC1CNC2
InChIInChI=1S/C9H13FN2O/c1-6(10)9(13)12-7-2-3-8(12)5-11-4-7/h7-8,11H,1-5H2
InChIKeyLEOLFKMFRUZWDE-UHFFFAOYSA-N
XLogP0.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one (CID 175783840) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1C2CCC1CNC2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is LEOLFKMFRUZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(10)9(13)12-7-2-3-8(12)5-11-4-7/h7-8,11H,1-5H2.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 184.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 175783840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).