(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H17BrClNO2 — CID 2409125

IUPAC(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17BrClNO2/c1-12(23-17-7-6-15(19)10-16(17)20)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11H2,1H3/t12-/m0/s1
InChIKeyQCKQBOZKACVDNS-LBPRGKRZSA-N
MW394.70 g/mol
LogP4.45
Rot. Bonds3

About (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 2409125) has the molecular formula C18H17BrClNO2 and a molecular weight of 394.70 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID2409125
Molecular FormulaC18H17BrClNO2
Molecular Weight394.70 g/mol
Exact Mass393.01
IUPAC Name(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17BrClNO2/c1-12(23-17-7-6-15(19)10-16(17)20)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11H2,1H3/t12-/m0/s1
InChIKeyQCKQBOZKACVDNS-LBPRGKRZSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2357968
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7694806
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 2409125) is (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is QCKQBOZKACVDNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrClNO2/c1-12(23-17-7-6-15(19)10-16(17)20)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 394.70 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 2409125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).