1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone

C21H21NO2 — CID 91166077

IUPAC1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone
SMILESO=C(CC1=NC2(CCOCC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C21H21NO2/c23-20(16-6-2-1-3-7-16)14-19-18-9-5-4-8-17(18)15-21(22-19)10-12-24-13-11-21/h1-9H,10-15H2
InChIKeyUQOHZAIEOXRRKT-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.85
Rot. Bonds3

About 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone

1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone (PubChem CID 91166077) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone.

Molecular Properties

Compound Name1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone
PubChem CID91166077
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone
SMILESO=C(CC1=NC2(CCOCC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C21H21NO2/c23-20(16-6-2-1-3-7-16)14-19-18-9-5-4-8-17(18)15-21(22-19)10-12-24-13-11-21/h1-9H,10-15H2
InChIKeyUQOHZAIEOXRRKT-UHFFFAOYSA-N
XLogP3.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
CID 91061337
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone
CID 91208804
2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91217369
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91272219
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-fluorophenyl)ethanone
CID 91273677
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
CID 91322648
1-Benzoyl-3,3-pentamethylene-3,4-dihydro-isoquinoline
CID 129761851
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 15892979
4-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(oxan-4-yl)benzaldehyde
CID 22290568

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone?
The IUPAC name of 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone (CID 91166077) is 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone.
What is the SMILES notation for 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone?
The canonical SMILES for 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone is O=C(CC1=NC2(CCOCC2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone?
The InChIKey is UQOHZAIEOXRRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-20(16-6-2-1-3-7-16)14-19-18-9-5-4-8-17(18)15-21(22-19)10-12-24-13-11-21/h1-9H,10-15H2.
What are the key properties of 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone?
1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone has a molecular weight of 319.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone is sourced from PubChem (CID 91166077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).