(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C16H21N3O4 — CID 163308036

IUPAC(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)c1[nH]c(=O)ccc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C16H21N3O4/c1-9(2)15-10(3-4-13(20)18-15)16(22)19-6-5-12-11(7-19)17-14(21)8-23-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,21)(H,18,20)/t11-,12+/m0/s1
InChIKeyLSCDHWTUBGHLBR-NWDGAFQWSA-N
MW319.36 g/mol
LogP0.23
Rot. Bonds2

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

(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 163308036) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID163308036
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)c1[nH]c(=O)ccc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C16H21N3O4/c1-9(2)15-10(3-4-13(20)18-15)16(22)19-6-5-12-11(7-19)17-14(21)8-23-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,21)(H,18,20)/t11-,12+/m0/s1
InChIKeyLSCDHWTUBGHLBR-NWDGAFQWSA-N
XLogP0.23
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 163308036) is (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC(C)c1[nH]c(=O)ccc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is LSCDHWTUBGHLBR-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9(2)15-10(3-4-13(20)18-15)16(22)19-6-5-12-11(7-19)17-14(21)8-23-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,21)(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 319.36 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 163308036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).