7-azido-4-fluoro-2H-isoquinolin-1-one

C9H5FN4O — CID 169326381

IUPAC7-azido-4-fluoro-2H-isoquinolin-1-one
SMILES[N-]=[N+]=Nc1ccc2c(F)c[nH]c(=O)c2c1
InChIInChI=1S/C9H5FN4O/c10-8-4-12-9(15)7-3-5(13-14-11)1-2-6(7)8/h1-4H,(H,12,15)
InChIKeyMEIXRZIVEOUZNH-UHFFFAOYSA-N
MW204.16 g/mol
LogP2.61
Rot. Bonds1

About 7-azido-4-fluoro-2H-isoquinolin-1-one

7-azido-4-fluoro-2H-isoquinolin-1-one (PubChem CID 169326381) has the molecular formula C9H5FN4O and a molecular weight of 204.16 g/mol. Its IUPAC name is 7-azido-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-azido-4-fluoro-2H-isoquinolin-1-one
PubChem CID169326381
Molecular FormulaC9H5FN4O
Molecular Weight204.16 g/mol
Exact Mass204.04
IUPAC Name7-azido-4-fluoro-2H-isoquinolin-1-one
SMILES[N-]=[N+]=Nc1ccc2c(F)c[nH]c(=O)c2c1
InChIInChI=1S/C9H5FN4O/c10-8-4-12-9(15)7-3-5(13-14-11)1-2-6(7)8/h1-4H,(H,12,15)
InChIKeyMEIXRZIVEOUZNH-UHFFFAOYSA-N
XLogP2.61
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 101493055
4-amino-7-fluoro-2H-isoquinolin-1-one
CID 84656321
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6-azido-4-fluoro-2,3-dihydroisoindol-1-one
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Frequently Asked Questions

What is the IUPAC name of 7-azido-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 7-azido-4-fluoro-2H-isoquinolin-1-one (CID 169326381) is 7-azido-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-azido-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 7-azido-4-fluoro-2H-isoquinolin-1-one is [N-]=[N+]=Nc1ccc2c(F)c[nH]c(=O)c2c1.
What is the InChIKey of 7-azido-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is MEIXRZIVEOUZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4O/c10-8-4-12-9(15)7-3-5(13-14-11)1-2-6(7)8/h1-4H,(H,12,15).
What are the key properties of 7-azido-4-fluoro-2H-isoquinolin-1-one?
7-azido-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 204.16 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 169326381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).