[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

C16H21N3O2 — CID 122562869

IUPAC[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C16H21N3O2/c20-16(19-9-14-15(10-19)21-6-5-17-14)12-7-11-3-1-2-4-13(11)18-8-12/h7-8,14-15,17H,1-6,9-10H2/t14-,15-/m0/s1
InChIKeyUOIHAQCLVGELGF-GJZGRUSLSA-N
MW287.36 g/mol
LogP0.77
Rot. Bonds1

About [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (PubChem CID 122562869) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
PubChem CID122562869
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C16H21N3O2/c20-16(19-9-14-15(10-19)21-6-5-17-14)12-7-11-3-1-2-4-13(11)18-8-12/h7-8,14-15,17H,1-6,9-10H2/t14-,15-/m0/s1
InChIKeyUOIHAQCLVGELGF-GJZGRUSLSA-N
XLogP0.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone 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 [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (CID 122562869) is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The canonical SMILES for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is O=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The InChIKey is UOIHAQCLVGELGF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(19-9-14-15(10-19)21-6-5-17-14)12-7-11-3-1-2-4-13(11)18-8-12/h7-8,14-15,17H,1-6,9-10H2/t14-,15-/m0/s1.
What are the key properties of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is sourced from PubChem (CID 122562869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).