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

C17H23NO2 — CID 71931183

IUPAC(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESCCC1c2ccccc2CCN1C(=O)C1CCCOC1
InChIInChI=1S/C17H23NO2/c1-2-16-15-8-4-3-6-13(15)9-10-18(16)17(19)14-7-5-11-20-12-14/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3
InChIKeyHDQTXYSCWVXPKO-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.95
Rot. Bonds2

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

(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (PubChem CID 71931183) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
PubChem CID71931183
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESCCC1c2ccccc2CCN1C(=O)C1CCCOC1
InChIInChI=1S/C17H23NO2/c1-2-16-15-8-4-3-6-13(15)9-10-18(16)17(19)14-7-5-11-20-12-14/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3
InChIKeyHDQTXYSCWVXPKO-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The IUPAC name of (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (CID 71931183) is (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.
What is the SMILES notation for (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The canonical SMILES for (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is CCC1c2ccccc2CCN1C(=O)C1CCCOC1.
What is the InChIKey of (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The InChIKey is HDQTXYSCWVXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-16-15-8-4-3-6-13(15)9-10-18(16)17(19)14-7-5-11-20-12-14/h3-4,6,8,14,16H,2,5,7,9-12H2,1H3.
What are the key properties of (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is sourced from PubChem (CID 71931183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).