2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H21Cl2NO — CID 59396503

IUPAC2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2ccc(Cl)cc2C1C1CCCCC1
InChIInChI=1S/C17H21Cl2NO/c18-11-16(21)20-9-8-12-6-7-14(19)10-15(12)17(20)13-4-2-1-3-5-13/h6-7,10,13,17H,1-5,8-9,11H2
InChIKeyXCTYBGKDHCWWDA-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.58
Rot. Bonds2

About 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 59396503) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID59396503
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2ccc(Cl)cc2C1C1CCCCC1
InChIInChI=1S/C17H21Cl2NO/c18-11-16(21)20-9-8-12-6-7-14(19)10-15(12)17(20)13-4-2-1-3-5-13/h6-7,10,13,17H,1-5,8-9,11H2
InChIKeyXCTYBGKDHCWWDA-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.58
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-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 59396503) is 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CCl)N1CCc2ccc(Cl)cc2C1C1CCCCC1.
What is the InChIKey of 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is XCTYBGKDHCWWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c18-11-16(21)20-9-8-12-6-7-14(19)10-15(12)17(20)13-4-2-1-3-5-13/h6-7,10,13,17H,1-5,8-9,11H2.
What are the key properties of 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 326.27 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 59396503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).