4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one

C10H9F2NO2 — CID 169092781

IUPAC4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)C(=O)NC(O)C2(F)F
InChIInChI=1S/C10H9F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4,9,15H,1H3,(H,13,14)
InChIKeyMLOGJYJCSZMDSU-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.15
Rot. Bonds

About 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one

4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one (PubChem CID 169092781) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one
PubChem CID169092781
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)C(=O)NC(O)C2(F)F
InChIInChI=1S/C10H9F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4,9,15H,1H3,(H,13,14)
InChIKeyMLOGJYJCSZMDSU-UHFFFAOYSA-N
XLogP1.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801593
1-Oxo-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
CID 64224049
7-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 64225239
Isoquinolin-1(2H)-ones, 1b
CID 134611902
Isoquinolin-1(2H)-ones, 1c
CID 134611903
6-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801702
4-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 130015714
8-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 138977623
(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
CID 139124988
4,4-Difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
CID 162402670
4-Hexyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589838
4-Heptyl-2-hydroxy-isoquinoline-1,3(2H,4H)-dione
CID 71589839

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one (CID 169092781) is 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one is Cc1ccc2c(c1)C(=O)NC(O)C2(F)F.
What is the InChIKey of 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is MLOGJYJCSZMDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4,9,15H,1H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 213.18 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).