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

C20H21N3O — CID 44825929

IUPAC4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-4-2-3-16(9-17)15-7-5-14(11-21)6-8-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyXEKUPEKNDSXKER-UFYCRDLUSA-N
MW319.41 g/mol
LogP3.12
Rot. Bonds2

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

4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (PubChem CID 44825929) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
PubChem CID44825929
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-4-2-3-16(9-17)15-7-5-14(11-21)6-8-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyXEKUPEKNDSXKER-UFYCRDLUSA-N
XLogP3.12
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (CID 44825929) is 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is CN1OC[C@@H]2CN[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21.
What is the InChIKey of 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is XEKUPEKNDSXKER-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H21N3O/c1-23-20-10-19(22-12-18(20)13-24-23)17-4-2-3-16(9-17)15-7-5-14(11-21)6-8-15/h2-9,18-20,22H,10,12-13H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6S,7aS)-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 44825929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).