(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one

C7H12N2O2 — CID 121288212

IUPAC(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
SMILESO=C1CO[C@H]2CNCCC2N1
InChIInChI=1S/C7H12N2O2/c10-7-4-11-6-3-8-2-1-5(6)9-7/h5-6,8H,1-4H2,(H,9,10)/t5?,6-/m0/s1
InChIKeyQNRPMACQNOMCEM-GDVGLLTNSA-N
MW156.18 g/mol
LogP-1.14
Rot. Bonds

About (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one

(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 121288212) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
PubChem CID121288212
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
SMILESO=C1CO[C@H]2CNCCC2N1
InChIInChI=1S/C7H12N2O2/c10-7-4-11-6-3-8-2-1-5(6)9-7/h5-6,8H,1-4H2,(H,9,10)/t5?,6-/m0/s1
InChIKeyQNRPMACQNOMCEM-GDVGLLTNSA-N
XLogP-1.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one (CID 121288212) is (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one is O=C1CO[C@H]2CNCCC2N1.
What is the InChIKey of (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is QNRPMACQNOMCEM-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H12N2O2/c10-7-4-11-6-3-8-2-1-5(6)9-7/h5-6,8H,1-4H2,(H,9,10)/t5?,6-/m0/s1.
What are the key properties of (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 156.18 g/mol, XLogP of -1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 121288212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).