7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C9H9FN2O — CID 10773701

IUPAC7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1cc2c(cc1F)CCNC2=O
InChIInChI=1S/C9H9FN2O/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h3-4H,1-2,11H2,(H,12,13)
InChIKeyDIZIXEGXKKMGHF-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.69
Rot. Bonds

About 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one

7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 10773701) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID10773701
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1cc2c(cc1F)CCNC2=O
InChIInChI=1S/C9H9FN2O/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h3-4H,1-2,11H2,(H,12,13)
InChIKeyDIZIXEGXKKMGHF-UHFFFAOYSA-N
XLogP0.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 10773701) is 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1cc2c(cc1F)CCNC2=O.
What is the InChIKey of 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DIZIXEGXKKMGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h3-4H,1-2,11H2,(H,12,13).
What are the key properties of 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 180.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 10773701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).