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

C22H23N3O2 — CID 46902477

IUPAC4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-15(26)25-13-20-14-27-24(2)21(20)11-22(25)19-9-7-18(8-10-19)17-5-3-16(12-23)4-6-17/h3-10,20-22H,11,13-14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyXXFRXEPSAAYVIQ-FKBYEOEOSA-N
MW361.45 g/mol
LogP3.38
Rot. Bonds2

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

4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (PubChem CID 46902477) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
PubChem CID46902477
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-15(26)25-13-20-14-27-24(2)21(20)11-22(25)19-9-7-18(8-10-19)17-5-3-16(12-23)4-6-17/h3-10,20-22H,11,13-14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyXXFRXEPSAAYVIQ-FKBYEOEOSA-N
XLogP3.38
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile 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 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (CID 46902477) is 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is XXFRXEPSAAYVIQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15(26)25-13-20-14-27-24(2)21(20)11-22(25)19-9-7-18(8-10-19)17-5-3-16(12-23)4-6-17/h3-10,20-22H,11,13-14H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,6S,7aS)-5-acetyl-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 46902477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).