(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C19H19BrFNO — CID 139183439

IUPAC(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC[C@@H]1[C@H](F)c2ccccc2CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrFNO/c1-2-5-17-18(21)16-7-4-3-6-14(16)12-22(17)19(23)13-8-10-15(20)11-9-13/h3-4,6-11,17-18H,2,5,12H2,1H3/t17-,18-/m1/s1
InChIKeyLZOHIHYPBMDAJA-QZTJIDSGSA-N
MW376.27 g/mol
LogP5.28
Rot. Bonds3

About (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 139183439) has the molecular formula C19H19BrFNO and a molecular weight of 376.27 g/mol. Its IUPAC name is (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID139183439
Molecular FormulaC19H19BrFNO
Molecular Weight376.27 g/mol
Exact Mass375.06
IUPAC Name(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC[C@@H]1[C@H](F)c2ccccc2CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrFNO/c1-2-5-17-18(21)16-7-4-3-6-14(16)12-22(17)19(23)13-8-10-15(20)11-9-13/h3-4,6-11,17-18H,2,5,12H2,1H3/t17-,18-/m1/s1
InChIKeyLZOHIHYPBMDAJA-QZTJIDSGSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 139183439) is (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCC[C@@H]1[C@H](F)c2ccccc2CN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LZOHIHYPBMDAJA-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H19BrFNO/c1-2-5-17-18(21)16-7-4-3-6-14(16)12-22(17)19(23)13-8-10-15(20)11-9-13/h3-4,6-11,17-18H,2,5,12H2,1H3/t17-,18-/m1/s1.
What are the key properties of (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 376.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 139183439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).