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

C21H22Cl2N2O2 — CID 46902400

IUPAC1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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]1c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C21H22Cl2N2O2/c1-13(26)25-11-17-12-27-24(2)20(17)10-21(25)15-5-3-4-14(6-15)16-7-18(22)9-19(23)8-16/h3-9,17,20-21H,10-12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyWTXZVSFIOSBAKZ-YYWHXJBOSA-N
MW405.33 g/mol
LogP4.82
Rot. Bonds2

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

1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 46902400) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID46902400
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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]1c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C21H22Cl2N2O2/c1-13(26)25-11-17-12-27-24(2)20(17)10-21(25)15-5-3-4-14(6-15)16-7-18(22)9-19(23)8-16/h3-9,17,20-21H,10-12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyWTXZVSFIOSBAKZ-YYWHXJBOSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone (CID 46902400) is 1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-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]1c1cccc(-c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is WTXZVSFIOSBAKZ-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-13(26)25-11-17-12-27-24(2)20(17)10-21(25)15-5-3-4-14(6-15)16-7-18(22)9-19(23)8-16/h3-9,17,20-21H,10-12H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone?
1-[(3aR,6S,7aS)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 405.33 g/mol, XLogP of 4.82, 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)-6-[3-(3,5-dichlorophenyl)phenyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46902400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).