8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one

C12H13ClFNO2 — CID 86723686

IUPAC8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)Oc1c(F)cc2c(c1Cl)C(=O)NCC2
InChIInChI=1S/C12H13ClFNO2/c1-6(2)17-11-8(14)5-7-3-4-15-12(16)9(7)10(11)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQXYWIUHHKQJSBG-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.55
Rot. Bonds2

About 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one

8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 86723686) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID86723686
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)Oc1c(F)cc2c(c1Cl)C(=O)NCC2
InChIInChI=1S/C12H13ClFNO2/c1-6(2)17-11-8(14)5-7-3-4-15-12(16)9(7)10(11)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyQXYWIUHHKQJSBG-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one (CID 86723686) is 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one is CC(C)Oc1c(F)cc2c(c1Cl)C(=O)NCC2.
What is the InChIKey of 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is QXYWIUHHKQJSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-6(2)17-11-8(14)5-7-3-4-15-12(16)9(7)10(11)13/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one?
8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 257.69 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-7-propan-2-yloxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 86723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).