2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C18H16Cl2INO — CID 121272911

IUPAC2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(I)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2INO/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10H2,1H3/t11-/m0/s1
InChIKeyJZWQXEAQPLXXDJ-NSHDSACASA-N
MW460.14 g/mol
LogP5.29
Rot. Bonds2

About 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121272911) has the molecular formula C18H16Cl2INO and a molecular weight of 460.14 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121272911
Molecular FormulaC18H16Cl2INO
Molecular Weight460.14 g/mol
Exact Mass458.97
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(I)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2INO/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10H2,1H3/t11-/m0/s1
InChIKeyJZWQXEAQPLXXDJ-NSHDSACASA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.14
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121272911) is 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc(I)c2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JZWQXEAQPLXXDJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl2INO/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 460.14 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121272911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).