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

C21H24N2O2 — CID 46902459

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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(-c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(24)23-13-19-14-25-22(2)20(19)12-21(23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21H,12-14H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyAVFLVCPGZJLNFT-ACRUOGEOSA-N
MW336.44 g/mol
LogP3.51
Rot. Bonds2

About 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 46902459) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID46902459
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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(-c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(24)23-13-19-14-25-22(2)20(19)12-21(23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21H,12-14H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyAVFLVCPGZJLNFT-ACRUOGEOSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 44825813
3'-((3aR,6S,7aS)-5-acetyl-1-methyloctahydroisoxazolo[4,3-c]pyridin-6-yl)biphenyl-4-carbonitrile
CID 46902394
4'-((3aR,6S,7aS)-1-methyloctahydroisoxazolo[4,3-c]pyridin-6-yl)biphenyl-4-carbonitrile
CID 46902462
(3aR,6S,7aS)-5-(pent-4-enoyl)-6-(4-bromophenyl)-1-methyloctahydroisoxazolo[4,3-c]pyridine
CID 46902465
4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825816
1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
CID 44825818
1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 44825502
1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
CID 44825505
1-[(3aR,6S,7aS)-1-methyl-6-(3-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 44825814
(3aR,6S,7aS)-5-benzyl-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
CID 44825828
4-[3-[(3aR,6S,7aS)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
CID 44825936
(3aR,6S,7aS)-6-(biphenyl-3-yl)-1-methyl-5-(2-methoxyacetyl)octahydroisoxazolo[4,3-c]pyridine
CID 46902393

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (CID 46902459) is 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c2ccccc2)cc1.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is AVFLVCPGZJLNFT-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(24)23-13-19-14-25-22(2)20(19)12-21(23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21H,12-14H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-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-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-1-methyl-6-(4-phenylphenyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46902459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).