propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate

C28H27NO4 — CID 23248685

IUPACpropan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CC12C(=O)OC(c3ccccc3)N1CCc1ccccc12
InChIInChI=1S/C28H27NO4/c1-19(2)32-26(30)23-14-8-6-13-22(23)18-28-24-15-9-7-10-20(24)16-17-29(28)25(33-27(28)31)21-11-4-3-5-12-21/h3-15,19,25H,16-18H2,1-2H3
InChIKeyGLVXZHCNUOFGEJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.80
Rot. Bonds5

About propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate

propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate (PubChem CID 23248685) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate
PubChem CID23248685
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namepropan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CC12C(=O)OC(c3ccccc3)N1CCc1ccccc12
InChIInChI=1S/C28H27NO4/c1-19(2)32-26(30)23-14-8-6-13-22(23)18-28-24-15-9-7-10-20(24)16-17-29(28)25(33-27(28)31)21-11-4-3-5-12-21/h3-15,19,25H,16-18H2,1-2H3
InChIKeyGLVXZHCNUOFGEJ-UHFFFAOYSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate (CID 23248685) is propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate is CC(C)OC(=O)c1ccccc1CC12C(=O)OC(c3ccccc3)N1CCc1ccccc12.
What is the InChIKey of propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate?
The InChIKey is GLVXZHCNUOFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19(2)32-26(30)23-14-8-6-13-22(23)18-28-24-15-9-7-10-20(24)16-17-29(28)25(33-27(28)31)21-11-4-3-5-12-21/h3-15,19,25H,16-18H2,1-2H3.
What are the key properties of propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate?
propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate has a molecular weight of 441.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-oxo-3-phenyl-5,6-dihydro-3H-[1,3]oxazolo[4,3-a]isoquinolin-10b-yl)methyl]benzoate is sourced from PubChem (CID 23248685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).