9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one

C17H14BrFN2O — CID 15982485

IUPAC9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C17H14BrFN2O/c18-12-1-2-14-11(7-21-8-13(19)9-21)5-10-3-4-20-17(22)16(10)15(14)6-12/h1-6,13H,7-9H2,(H,20,22)
InChIKeyKPSGVBKNRLHROR-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.60
Rot. Bonds2

About 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one

9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982485) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID15982485
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C17H14BrFN2O/c18-12-1-2-14-11(7-21-8-13(19)9-21)5-10-3-4-20-17(22)16(10)15(14)6-12/h1-6,13H,7-9H2,(H,20,22)
InChIKeyKPSGVBKNRLHROR-UHFFFAOYSA-N
XLogP3.60
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one (CID 15982485) is 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CN3CC(F)C3)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is KPSGVBKNRLHROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c18-12-1-2-14-11(7-21-8-13(19)9-21)5-10-3-4-20-17(22)16(10)15(14)6-12/h1-6,13H,7-9H2,(H,20,22).
What are the key properties of 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 361.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).