cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H21NO — CID 798582

IUPACcyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h4-6,9,14H,1-3,7-8,10-12H2
InChIKeyFICYXOJLBPZQGF-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.15
Rot. Bonds1

About cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 798582) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Namecyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID798582
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Namecyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h4-6,9,14H,1-3,7-8,10-12H2
InChIKeyFICYXOJLBPZQGF-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 798582) is cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCCCC1)N1CCc2ccccc2C1.
What is the InChIKey of cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is FICYXOJLBPZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h4-6,9,14H,1-3,7-8,10-12H2.
What are the key properties of cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 243.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 798582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).