(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one

C20H18F4N2O4 — CID 139124988

IUPAC(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCO[C@H]1NC(=O)c2ccccc2C1(F)F.CO[C@H]1NC(=O)c2ccccc2C1(F)F
InChIInChI=1S/2C10H9F2NO2/c2*1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2*2-5,9H,1H3,(H,13,14)/t2*9-/m11/s1
InChIKeyQXJHOFQGQPTSBD-USJXWOKUSA-N
MW426.37 g/mol
LogP2.99
Rot. Bonds2

About (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one

(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one (PubChem CID 139124988) has the molecular formula C20H18F4N2O4 and a molecular weight of 426.37 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
PubChem CID139124988
Molecular FormulaC20H18F4N2O4
Molecular Weight426.37 g/mol
Exact Mass426.12
IUPAC Name(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCO[C@H]1NC(=O)c2ccccc2C1(F)F.CO[C@H]1NC(=O)c2ccccc2C1(F)F
InChIInChI=1S/2C10H9F2NO2/c2*1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2*2-5,9H,1H3,(H,13,14)/t2*9-/m11/s1
InChIKeyQXJHOFQGQPTSBD-USJXWOKUSA-N
XLogP2.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one (CID 139124988) is (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one is CO[C@H]1NC(=O)c2ccccc2C1(F)F.CO[C@H]1NC(=O)c2ccccc2C1(F)F.
What is the InChIKey of (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is QXJHOFQGQPTSBD-USJXWOKUSA-N. The full InChI is InChI=1S/2C10H9F2NO2/c2*1-15-9-10(11,12)7-5-3-2-4-6(7)8(14)13-9/h2*2-5,9H,1H3,(H,13,14)/t2*9-/m11/s1.
What are the key properties of (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one?
(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 426.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 139124988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).