(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one

C24H22BrNO — CID 92515505

IUPAC(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO/c25-22-12-10-20(11-13-22)24(27)16-23(19-7-2-1-3-8-19)26-15-14-18-6-4-5-9-21(18)17-26/h1-13,23H,14-17H2/t23-/m1/s1
InChIKeyONQYTFMUKJJGAX-HSZRJFAPSA-N
MW420.35 g/mol
LogP5.82
Rot. Bonds5

About (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one

(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (PubChem CID 92515505) has the molecular formula C24H22BrNO and a molecular weight of 420.35 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
PubChem CID92515505
Molecular FormulaC24H22BrNO
Molecular Weight420.35 g/mol
Exact Mass419.09
IUPAC Name(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO/c25-22-12-10-20(11-13-22)24(27)16-23(19-7-2-1-3-8-19)26-15-14-18-6-4-5-9-21(18)17-26/h1-13,23H,14-17H2/t23-/m1/s1
InChIKeyONQYTFMUKJJGAX-HSZRJFAPSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[4-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-1-yl]-1,3-diphenylpropan-1-one
CID 51617866
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
(3S)-1-(4-fluorophenyl)-3-phenyl-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 27153354
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
CID 91025457
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one (CID 92515505) is (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is O=C(C[C@H](c1ccccc1)N1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
The InChIKey is ONQYTFMUKJJGAX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22BrNO/c25-22-12-10-20(11-13-22)24(27)16-23(19-7-2-1-3-8-19)26-15-14-18-6-4-5-9-21(18)17-26/h1-13,23H,14-17H2/t23-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one?
(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one has a molecular weight of 420.35 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 92515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).