(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C20H21NO4 — CID 22874123

IUPAC(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOC[C@H]1OC(=O)N2c3ccc(OCc4ccccc4)cc3CC[C@H]12
InChIInChI=1S/C20H21NO4/c1-23-13-19-18-9-7-15-11-16(24-12-14-5-3-2-4-6-14)8-10-17(15)21(18)20(22)25-19/h2-6,8,10-11,18-19H,7,9,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyRLFCROPEHGERQM-RTBURBONSA-N
MW339.39 g/mol
LogP3.55
Rot. Bonds5

About (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 22874123) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID22874123
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOC[C@H]1OC(=O)N2c3ccc(OCc4ccccc4)cc3CC[C@H]12
InChIInChI=1S/C20H21NO4/c1-23-13-19-18-9-7-15-11-16(24-12-14-5-3-2-4-6-14)8-10-17(15)21(18)20(22)25-19/h2-6,8,10-11,18-19H,7,9,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyRLFCROPEHGERQM-RTBURBONSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 22874123) is (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is COC[C@H]1OC(=O)N2c3ccc(OCc4ccccc4)cc3CC[C@H]12.
What is the InChIKey of (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is RLFCROPEHGERQM-RTBURBONSA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-13-19-18-9-7-15-11-16(24-12-14-5-3-2-4-6-14)8-10-17(15)21(18)20(22)25-19/h2-6,8,10-11,18-19H,7,9,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 22874123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).