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

C20H28ClNO — CID 67538427

IUPAC2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)c1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2
InChIInChI=1S/C20H28ClNO/c1-14(2)17-9-8-15-10-11-22(19(23)13-21)20(18(15)12-17)16-6-4-3-5-7-16/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3
InChIKeyHKFSUYADTPWEOF-UHFFFAOYSA-N
MW333.90 g/mol
LogP5.05
Rot. Bonds3

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

2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 67538427) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID67538427
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)c1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2
InChIInChI=1S/C20H28ClNO/c1-14(2)17-9-8-15-10-11-22(19(23)13-21)20(18(15)12-17)16-6-4-3-5-7-16/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3
InChIKeyHKFSUYADTPWEOF-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.05
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-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 67538427) is 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)c1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2.
What is the InChIKey of 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HKFSUYADTPWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO/c1-14(2)17-9-8-15-10-11-22(19(23)13-21)20(18(15)12-17)16-6-4-3-5-7-16/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 333.90 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 67538427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).