(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C21H23NO3 — CID 102024515

IUPAC(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCOc1ccc([C@@H]2CCC(=O)N3[C@H](c4ccccc4)CO[C@@]23C)cc1
InChIInChI=1S/C21H23NO3/c1-21-18(15-8-10-17(24-2)11-9-15)12-13-20(23)22(21)19(14-25-21)16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-,21-/m0/s1
InChIKeySJEDIWVMAAWVFV-ZJOUEHCJSA-N
MW337.42 g/mol
LogP3.89
Rot. Bonds3

About (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 102024515) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID102024515
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCOc1ccc([C@@H]2CCC(=O)N3[C@H](c4ccccc4)CO[C@@]23C)cc1
InChIInChI=1S/C21H23NO3/c1-21-18(15-8-10-17(24-2)11-9-15)12-13-20(23)22(21)19(14-25-21)16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-,21-/m0/s1
InChIKeySJEDIWVMAAWVFV-ZJOUEHCJSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 102024515) is (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is COc1ccc([C@@H]2CCC(=O)N3[C@H](c4ccccc4)CO[C@@]23C)cc1.
What is the InChIKey of (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is SJEDIWVMAAWVFV-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21-18(15-8-10-17(24-2)11-9-15)12-13-20(23)22(21)19(14-25-21)16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19-,21-/m0/s1.
What are the key properties of (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 337.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 102024515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).