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

C21H23NO2 — CID 27455995

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCc2ccccc2C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H23NO2/c23-20(22-13-10-17-6-4-5-7-18(17)16-22)21(11-14-24-15-12-21)19-8-2-1-3-9-19/h1-9H,10-16H2
InChIKeyLPSSEABASMYKCU-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.32
Rot. Bonds2

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

3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone (PubChem CID 27455995) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone
PubChem CID27455995
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCc2ccccc2C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H23NO2/c23-20(22-13-10-17-6-4-5-7-18(17)16-22)21(11-14-24-15-12-21)19-8-2-1-3-9-19/h1-9H,10-16H2
InChIKeyLPSSEABASMYKCU-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.32
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-phenyloxan-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone (CID 27455995) is 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone is O=C(N1CCc2ccccc2C1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone?
The InChIKey is LPSSEABASMYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-20(22-13-10-17-6-4-5-7-18(17)16-22)21(11-14-24-15-12-21)19-8-2-1-3-9-19/h1-9H,10-16H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(4-phenyloxan-4-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.32, 2 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-phenyloxan-4-yl)methanone is sourced from PubChem (CID 27455995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).