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

C16H21NO2 — CID 134787246

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone
SMILESCC1(C(=O)N2CCc3ccccc3C2)CCOCC1
InChIInChI=1S/C16H21NO2/c1-16(7-10-19-11-8-16)15(18)17-9-6-13-4-2-3-5-14(13)12-17/h2-5H,6-12H2,1H3
InChIKeyWTDFVFZMNYTUGO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.39
Rot. Bonds1

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

3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone (PubChem CID 134787246) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone
PubChem CID134787246
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone
SMILESCC1(C(=O)N2CCc3ccccc3C2)CCOCC1
InChIInChI=1S/C16H21NO2/c1-16(7-10-19-11-8-16)15(18)17-9-6-13-4-2-3-5-14(13)12-17/h2-5H,6-12H2,1H3
InChIKeyWTDFVFZMNYTUGO-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone (CID 134787246) is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone is CC1(C(=O)N2CCc3ccccc3C2)CCOCC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone?
The InChIKey is WTDFVFZMNYTUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(7-10-19-11-8-16)15(18)17-9-6-13-4-2-3-5-14(13)12-17/h2-5H,6-12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyloxan-4-yl)methanone is sourced from PubChem (CID 134787246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).