(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline

C19H20N2O — CID 10637406

IUPAC(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline
SMILESCC[C@H]1c2ccccc2[C@@H]2C(c3ccccc3)=NO[C@@H]2N1C
InChIInChI=1S/C19H20N2O/c1-3-16-14-11-7-8-12-15(14)17-18(13-9-5-4-6-10-13)20-22-19(17)21(16)2/h4-12,16-17,19H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyJFFQFEUVZOKQPV-SCTDSRPQSA-N
MW292.38 g/mol
LogP3.93
Rot. Bonds2

About (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline

(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline (PubChem CID 10637406) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline
PubChem CID10637406
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline
SMILESCC[C@H]1c2ccccc2[C@@H]2C(c3ccccc3)=NO[C@@H]2N1C
InChIInChI=1S/C19H20N2O/c1-3-16-14-11-7-8-12-15(14)17-18(13-9-5-4-6-10-13)20-22-19(17)21(16)2/h4-12,16-17,19H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyJFFQFEUVZOKQPV-SCTDSRPQSA-N
XLogP3.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline?
The IUPAC name of (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline (CID 10637406) is (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline.
What is the SMILES notation for (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline?
The canonical SMILES for (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline is CC[C@H]1c2ccccc2[C@@H]2C(c3ccccc3)=NO[C@@H]2N1C.
What is the InChIKey of (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline?
The InChIKey is JFFQFEUVZOKQPV-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H20N2O/c1-3-16-14-11-7-8-12-15(14)17-18(13-9-5-4-6-10-13)20-22-19(17)21(16)2/h4-12,16-17,19H,3H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline?
(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline has a molecular weight of 292.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline is sourced from PubChem (CID 10637406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).