(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine

C21H22N2O2 — CID 46902457

IUPAC(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4cc5ccccc5o4)cc3)C[C@@H]21
InChIInChI=1S/C21H22N2O2/c1-23-19-11-18(22-12-17(19)13-24-23)14-6-8-15(9-7-14)21-10-16-4-2-3-5-20(16)25-21/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyUZQJBUXVAXUKCN-FHWLQOOXSA-N
MW334.42 g/mol
LogP4.00
Rot. Bonds2

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

(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 46902457) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID46902457
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4cc5ccccc5o4)cc3)C[C@@H]21
InChIInChI=1S/C21H22N2O2/c1-23-19-11-18(22-12-17(19)13-24-23)14-6-8-15(9-7-14)21-10-16-4-2-3-5-20(16)25-21/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyUZQJBUXVAXUKCN-FHWLQOOXSA-N
XLogP4.00
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (CID 46902457) is (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is CN1OC[C@@H]2CN[C@H](c3ccc(-c4cc5ccccc5o4)cc3)C[C@@H]21.
What is the InChIKey of (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is UZQJBUXVAXUKCN-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-23-19-11-18(22-12-17(19)13-24-23)14-6-8-15(9-7-14)21-10-16-4-2-3-5-20(16)25-21/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 334.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 46902457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).