4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one

C10H9F2NO2 — CID 162402670

IUPAC4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCOC1NC(=O)c2ccccc2C1(F)F
InChIInChI=1S/C10H9F2NO2/c1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2-5,9H,1H3,(H,13,14)
InChIKeyMICCZYXSNQZJPV-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.49
Rot. Bonds1

About 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one

4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one (PubChem CID 162402670) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
PubChem CID162402670
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCOC1NC(=O)c2ccccc2C1(F)F
InChIInChI=1S/C10H9F2NO2/c1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2-5,9H,1H3,(H,13,14)
InChIKeyMICCZYXSNQZJPV-UHFFFAOYSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one (CID 162402670) is 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one is COC1NC(=O)c2ccccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is MICCZYXSNQZJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2-5,9H,1H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 213.18 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 162402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).