8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one

C17H16FNO2 — CID 134314980

IUPAC8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one
SMILESCC(O)C1=CC2=CC=CC(F)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-11(20)15-10-12-6-5-9-14(18)16(12)17(21)19(15)13-7-3-2-4-8-13/h2-11,14,16,20H,1H3
InChIKeyPZCDIWFNAQZHRQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.75
Rot. Bonds2

About 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one

8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one (PubChem CID 134314980) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one
PubChem CID134314980
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one
SMILESCC(O)C1=CC2=CC=CC(F)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-11(20)15-10-12-6-5-9-14(18)16(12)17(21)19(15)13-7-3-2-4-8-13/h2-11,14,16,20H,1H3
InChIKeyPZCDIWFNAQZHRQ-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The IUPAC name of 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one (CID 134314980) is 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one is CC(O)C1=CC2=CC=CC(F)C2C(=O)N1c1ccccc1.
What is the InChIKey of 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one?
The InChIKey is PZCDIWFNAQZHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11(20)15-10-12-6-5-9-14(18)16(12)17(21)19(15)13-7-3-2-4-8-13/h2-11,14,16,20H,1H3.
What are the key properties of 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one?
8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one has a molecular weight of 285.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(1-hydroxyethyl)-2-phenyl-8,8a-dihydroisoquinolin-1-one is sourced from PubChem (CID 134314980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).