(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C14H22N4O2 — CID 110135677

IUPAC(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)n1nccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C14H22N4O2/c1-10(2)18-11(3-5-15-18)7-17-6-4-13-12(8-17)16-14(19)9-20-13/h3,5,10,12-13H,4,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyJZUHWDUMBWPLBX-QWHCGFSZSA-N
MW278.36 g/mol
LogP0.55
Rot. Bonds3

About (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110135677) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110135677
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)n1nccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C14H22N4O2/c1-10(2)18-11(3-5-15-18)7-17-6-4-13-12(8-17)16-14(19)9-20-13/h3,5,10,12-13H,4,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyJZUHWDUMBWPLBX-QWHCGFSZSA-N
XLogP0.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one 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,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 110135677) is (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC(C)n1nccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is JZUHWDUMBWPLBX-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)18-11(3-5-15-18)7-17-6-4-13-12(8-17)16-14(19)9-20-13/h3,5,10,12-13H,4,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 278.36 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).