1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone

C25H23NO2 — CID 140922753

IUPAC1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone
SMILESO=C(CC1COC2c3cccc(-c4ccccc4)c3CCN12)c1ccccc1
InChIInChI=1S/C25H23NO2/c27-24(19-10-5-2-6-11-19)16-20-17-28-25-23-13-7-12-21(18-8-3-1-4-9-18)22(23)14-15-26(20)25/h1-13,20,25H,14-17H2
InChIKeyKLSFUQBMEWUYJN-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.88
Rot. Bonds4

About 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone

1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone (PubChem CID 140922753) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone
PubChem CID140922753
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone
SMILESO=C(CC1COC2c3cccc(-c4ccccc4)c3CCN12)c1ccccc1
InChIInChI=1S/C25H23NO2/c27-24(19-10-5-2-6-11-19)16-20-17-28-25-23-13-7-12-21(18-8-3-1-4-9-18)22(23)14-15-26(20)25/h1-13,20,25H,14-17H2
InChIKeyKLSFUQBMEWUYJN-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone?
The IUPAC name of 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone (CID 140922753) is 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone is O=C(CC1COC2c3cccc(-c4ccccc4)c3CCN12)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone?
The InChIKey is KLSFUQBMEWUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-24(19-10-5-2-6-11-19)16-20-17-28-25-23-13-7-12-21(18-8-3-1-4-9-18)22(23)14-15-26(20)25/h1-13,20,25H,14-17H2.
What are the key properties of 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone?
1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone has a molecular weight of 369.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(7-phenyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl)ethanone is sourced from PubChem (CID 140922753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).