(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

C17H15NO3 — CID 102344135

IUPAC(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESO=C1OC[C@H]2c3c(O)cccc3C[C@@H](c3ccccc3)N12
InChIInChI=1S/C17H15NO3/c19-15-8-4-7-12-9-13(11-5-2-1-3-6-11)18-14(16(12)15)10-21-17(18)20/h1-8,13-14,19H,9-10H2/t13-,14-/m0/s1
InChIKeyOMPSNWARSHUCDO-KBPBESRZSA-N
MW281.31 g/mol
LogP3.18
Rot. Bonds1

About (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (PubChem CID 102344135) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
PubChem CID102344135
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESO=C1OC[C@H]2c3c(O)cccc3C[C@@H](c3ccccc3)N12
InChIInChI=1S/C17H15NO3/c19-15-8-4-7-12-9-13(11-5-2-1-3-6-11)18-14(16(12)15)10-21-17(18)20/h1-8,13-14,19H,9-10H2/t13-,14-/m0/s1
InChIKeyOMPSNWARSHUCDO-KBPBESRZSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107
4-phenyl-3-prop-2-ynyl-1,3-oxazolidin-2-one
CID 73115367
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10761399
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
(4R)-4-phenyl-3-[(3S)-1-phenylhex-5-en-3-yl]-1,3-oxazolidin-2-one
CID 11809413
tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870532
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
(4S)-3-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11689154
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The IUPAC name of (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (CID 102344135) is (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.
What is the SMILES notation for (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The canonical SMILES for (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is O=C1OC[C@H]2c3c(O)cccc3C[C@@H](c3ccccc3)N12.
What is the InChIKey of (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The InChIKey is OMPSNWARSHUCDO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H15NO3/c19-15-8-4-7-12-9-13(11-5-2-1-3-6-11)18-14(16(12)15)10-21-17(18)20/h1-8,13-14,19H,9-10H2/t13-,14-/m0/s1.
What are the key properties of (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one has a molecular weight of 281.31 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is sourced from PubChem (CID 102344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).