(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one

C17H18N2O2 — CID 146248597

IUPAC(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)C(=O)NCC[C@@H]12
InChIInChI=1S/C17H18N2O2/c1-11-14-7-8-18-16(20)17(14,13-5-3-2-4-6-13)9-12-10-19-21-15(11)12/h2-6,10-11,14H,7-9H2,1H3,(H,18,20)/t11-,14-,17+/m0/s1
InChIKeyZYNAOOWYZFTVDI-PZSREKOKSA-N
MW282.34 g/mol
LogP2.41
Rot. Bonds1

About (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one

(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one (PubChem CID 146248597) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one.

Molecular Properties

Compound Name(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
PubChem CID146248597
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)C(=O)NCC[C@@H]12
InChIInChI=1S/C17H18N2O2/c1-11-14-7-8-18-16(20)17(14,13-5-3-2-4-6-13)9-12-10-19-21-15(11)12/h2-6,10-11,14H,7-9H2,1H3,(H,18,20)/t11-,14-,17+/m0/s1
InChIKeyZYNAOOWYZFTVDI-PZSREKOKSA-N
XLogP2.41
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one?
The IUPAC name of (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one (CID 146248597) is (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one.
What is the SMILES notation for (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one?
The canonical SMILES for (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)C(=O)NCC[C@@H]12.
What is the InChIKey of (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one?
The InChIKey is ZYNAOOWYZFTVDI-PZSREKOKSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-14-7-8-18-16(20)17(14,13-5-3-2-4-6-13)9-12-10-19-21-15(11)12/h2-6,10-11,14H,7-9H2,1H3,(H,18,20)/t11-,14-,17+/m0/s1.
What are the key properties of (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one?
(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one is sourced from PubChem (CID 146248597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).