2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C17H16ClNO — CID 96582197

IUPAC2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C17H16ClNO/c18-10-17(20)19-11-14-8-4-5-9-15(14)16(12-19)13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyDCMHNEUIMSQQGV-INIZCTEOSA-N
MW285.77 g/mol
LogP3.40
Rot. Bonds2

About 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 96582197) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID96582197
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1Cc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/C17H16ClNO/c18-10-17(20)19-11-14-8-4-5-9-15(14)16(12-19)13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyDCMHNEUIMSQQGV-INIZCTEOSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 154727161
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120785642
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223
[(1S)-1-(4-bromophenyl)-3-oxo-3-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 37095776
2-(2-chloroacetyl)-N-(1H-imidazol-5-yl)-N-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 154725090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 96582197) is 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CCl)N1Cc2ccccc2[C@H](c2ccccc2)C1.
What is the InChIKey of 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is DCMHNEUIMSQQGV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-10-17(20)19-11-14-8-4-5-9-15(14)16(12-19)13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1.
What are the key properties of 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 285.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 96582197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).