1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one

C18H25NO2 — CID 140922731

IUPAC1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one
SMILESCc1ccc2c(c1)[C@@H]1OC[C@@H](CC(=O)C(C)(C)C)N1CC2
InChIInChI=1S/C18H25NO2/c1-12-5-6-13-7-8-19-14(10-16(20)18(2,3)4)11-21-17(19)15(13)9-12/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyGOQFDHKNERFGFX-PBHICJAKSA-N
MW287.40 g/mol
LogP3.26
Rot. Bonds2

About 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one

1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 140922731) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one
PubChem CID140922731
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one
SMILESCc1ccc2c(c1)[C@@H]1OC[C@@H](CC(=O)C(C)(C)C)N1CC2
InChIInChI=1S/C18H25NO2/c1-12-5-6-13-7-8-19-14(10-16(20)18(2,3)4)11-21-17(19)15(13)9-12/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyGOQFDHKNERFGFX-PBHICJAKSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one (CID 140922731) is 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one is Cc1ccc2c(c1)[C@@H]1OC[C@@H](CC(=O)C(C)(C)C)N1CC2.
What is the InChIKey of 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is GOQFDHKNERFGFX-PBHICJAKSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-5-6-13-7-8-19-14(10-16(20)18(2,3)4)11-21-17(19)15(13)9-12/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one?
1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 287.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,10bS)-9-methyl-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 140922731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).