(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C18H17NO3 — CID 22874131

IUPAC(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H](c3ccccc3)OC(=O)N21
InChIInChI=1S/C18H17NO3/c1-21-14-8-10-15-13(11-14)7-9-16-17(22-18(20)19(15)16)12-5-3-2-4-6-12/h2-6,8,10-11,16-17H,7,9H2,1H3/t16-,17-/m0/s1
InChIKeyZSBDBFKMXFIGOP-IRXDYDNUSA-N
MW295.34 g/mol
LogP3.71
Rot. Bonds2

About (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 22874131) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID22874131
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H](c3ccccc3)OC(=O)N21
InChIInChI=1S/C18H17NO3/c1-21-14-8-10-15-13(11-14)7-9-16-17(22-18(20)19(15)16)12-5-3-2-4-6-12/h2-6,8,10-11,16-17H,7,9H2,1H3/t16-,17-/m0/s1
InChIKeyZSBDBFKMXFIGOP-IRXDYDNUSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-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 (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 22874131) is (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is COc1ccc2c(c1)CC[C@H]1[C@H](c3ccccc3)OC(=O)N21.
What is the InChIKey of (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is ZSBDBFKMXFIGOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-14-8-10-15-13(11-14)7-9-16-17(22-18(20)19(15)16)12-5-3-2-4-6-12/h2-6,8,10-11,16-17H,7,9H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 295.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 22874131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).