(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one

C11H11BrFNO — CID 170542142

IUPAC(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H](F)[C@@H]1CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrFNO/c1-6(13)10-5-14-11(15)8-3-2-7(12)4-9(8)10/h2-4,6,10H,5H2,1H3,(H,14,15)/t6-,10+/m1/s1
InChIKeyNPJZOWBGBGPFIJ-LDWIPMOCSA-N
MW272.12 g/mol
LogP2.63
Rot. Bonds1

About (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one

(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 170542142) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID170542142
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H](F)[C@@H]1CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrFNO/c1-6(13)10-5-14-11(15)8-3-2-7(12)4-9(8)10/h2-4,6,10H,5H2,1H3,(H,14,15)/t6-,10+/m1/s1
InChIKeyNPJZOWBGBGPFIJ-LDWIPMOCSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(5-bromo-2,3-dihydro-1H-indol-3-yl)-N-methylethanamine
CID 83866994
(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
CID 86314575
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CID 70654802
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371613
(3R)-5-bromo-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 125481529
(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
6-bromo-4-methyl-2,4-dihydro-1H-isoquinolin-3-one
CID 58296529
(8R,10R)-5,13-dibromo-8,10-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 170542142) is (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H](F)[C@@H]1CNC(=O)c2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NPJZOWBGBGPFIJ-LDWIPMOCSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-6(13)10-5-14-11(15)8-3-2-7(12)4-9(8)10/h2-4,6,10H,5H2,1H3,(H,14,15)/t6-,10+/m1/s1.
What are the key properties of (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one?
(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 272.12 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 170542142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).