2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone

C13H20N4O2 — CID 65354072

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(N)c(C(=O)N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H20N4O2/c1-16-8-9(14)12(15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h8,10-11H,2-7,14H2,1H3
InChIKeyBIWYEIGGLGQSNJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.79
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone (PubChem CID 65354072) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone
PubChem CID65354072
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(N)c(C(=O)N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H20N4O2/c1-16-8-9(14)12(15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h8,10-11H,2-7,14H2,1H3
InChIKeyBIWYEIGGLGQSNJ-UHFFFAOYSA-N
XLogP0.79
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-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 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone (CID 65354072) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone is Cn1cc(N)c(C(=O)N2CCOC3CCCCC32)n1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone?
The InChIKey is BIWYEIGGLGQSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-16-8-9(14)12(15-16)13(18)17-6-7-19-11-5-3-2-4-10(11)17/h8,10-11H,2-7,14H2,1H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone has a molecular weight of 264.33 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 65354072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).