1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone

C20H23N3O2 — CID 46902463

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-14(24)23-12-18-13-25-22(2)19(18)10-20(23)16-7-5-15(6-8-16)17-4-3-9-21-11-17/h3-9,11,18-20H,10,12-13H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyXHNINFIZLSTNDI-UFYCRDLUSA-N
MW337.42 g/mol
LogP2.90
Rot. Bonds2

About 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone

1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 46902463) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID46902463
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-14(24)23-12-18-13-25-22(2)19(18)10-20(23)16-7-5-15(6-8-16)17-4-3-9-21-11-17/h3-9,11,18-20H,10,12-13H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyXHNINFIZLSTNDI-UFYCRDLUSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (CID 46902463) is 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XHNINFIZLSTNDI-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14(24)23-12-18-13-25-22(2)19(18)10-20(23)16-7-5-15(6-8-16)17-4-3-9-21-11-17/h3-9,11,18-20H,10,12-13H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 337.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46902463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).