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

C17H16ClNO — CID 59396660

IUPAC2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H16ClNO/c18-12-16(20)19-11-10-13-6-4-5-9-15(13)17(19)14-7-2-1-3-8-14/h1-9,17H,10-12H2/t17-/m0/s1
InChIKeyQAAIWZWPDRPMPD-KRWDZBQOSA-N
MW285.77 g/mol
LogP3.40
Rot. Bonds2

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

2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396660) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396660
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H16ClNO/c18-12-16(20)19-11-10-13-6-4-5-9-15(13)17(19)14-7-2-1-3-8-14/h1-9,17H,10-12H2/t17-/m0/s1
InChIKeyQAAIWZWPDRPMPD-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396660) is 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CCl)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QAAIWZWPDRPMPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-12-16(20)19-11-10-13-6-4-5-9-15(13)17(19)14-7-2-1-3-8-14/h1-9,17H,10-12H2/t17-/m0/s1.
What are the key properties of 2-chloro-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[(1S)-1-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-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).