(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C19H20N4O — CID 11347768

IUPAC(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESc1ccc([C@@H]2CO[C@@H]3CCCC(n4nnc5ccccc54)N32)cc1
InChIInChI=1S/C19H20N4O/c1-2-7-14(8-3-1)17-13-24-19-12-6-11-18(22(17)19)23-16-10-5-4-9-15(16)20-21-23/h1-5,7-10,17-19H,6,11-13H2/t17-,18?,19+/m0/s1
InChIKeyDOVOZSMXFKANLM-LJJQOFDWSA-N
MW320.40 g/mol
LogP3.51
Rot. Bonds2

About (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 11347768) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID11347768
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESc1ccc([C@@H]2CO[C@@H]3CCCC(n4nnc5ccccc54)N32)cc1
InChIInChI=1S/C19H20N4O/c1-2-7-14(8-3-1)17-13-24-19-12-6-11-18(22(17)19)23-16-10-5-4-9-15(16)20-21-23/h1-5,7-10,17-19H,6,11-13H2/t17-,18?,19+/m0/s1
InChIKeyDOVOZSMXFKANLM-LJJQOFDWSA-N
XLogP3.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]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 (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 11347768) is (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is c1ccc([C@@H]2CO[C@@H]3CCCC(n4nnc5ccccc54)N32)cc1.
What is the InChIKey of (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is DOVOZSMXFKANLM-LJJQOFDWSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-7-14(8-3-1)17-13-24-19-12-6-11-18(22(17)19)23-16-10-5-4-9-15(16)20-21-23/h1-5,7-10,17-19H,6,11-13H2/t17-,18?,19+/m0/s1.
What are the key properties of (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 320.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 11347768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).