(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one

C18H17NO2 — CID 154707735

IUPAC(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one
SMILESO=C1OCC[C@@H]2[C@H](c3ccccc3)c3ccccc3CN12
InChIInChI=1S/C18H17NO2/c20-18-19-12-14-8-4-5-9-15(14)17(16(19)10-11-21-18)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2/t16-,17-/m1/s1
InChIKeyCRQJNBFIJNRZFI-IAGOWNOFSA-N
MW279.34 g/mol
LogP3.54
Rot. Bonds1

About (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one

(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one (PubChem CID 154707735) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one.

Molecular Properties

Compound Name(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one
PubChem CID154707735
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one
SMILESO=C1OCC[C@@H]2[C@H](c3ccccc3)c3ccccc3CN12
InChIInChI=1S/C18H17NO2/c20-18-19-12-14-8-4-5-9-15(14)17(16(19)10-11-21-18)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2/t16-,17-/m1/s1
InChIKeyCRQJNBFIJNRZFI-IAGOWNOFSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one?
The IUPAC name of (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one (CID 154707735) is (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one.
What is the SMILES notation for (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one?
The canonical SMILES for (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one is O=C1OCC[C@@H]2[C@H](c3ccccc3)c3ccccc3CN12.
What is the InChIKey of (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one?
The InChIKey is CRQJNBFIJNRZFI-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18-19-12-14-8-4-5-9-15(14)17(16(19)10-11-21-18)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2/t16-,17-/m1/s1.
What are the key properties of (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one?
(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one is sourced from PubChem (CID 154707735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).