3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C17H19N3O3 — CID 94103055

IUPAC3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H19N3O3/c21-16(19-9-10-23-14-6-2-1-5-13(14)19)12-11-18-15-7-3-4-8-20(15)17(12)22/h3-4,7-8,11,13-14H,1-2,5-6,9-10H2/t13-,14-/m0/s1
InChIKeyJPVWCKUNZJGQGY-KBPBESRZSA-N
MW313.36 g/mol
LogP1.48
Rot. Bonds1

About 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 94103055) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID94103055
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H19N3O3/c21-16(19-9-10-23-14-6-2-1-5-13(14)19)12-11-18-15-7-3-4-8-20(15)17(12)22/h3-4,7-8,11,13-14H,1-2,5-6,9-10H2/t13-,14-/m0/s1
InChIKeyJPVWCKUNZJGQGY-KBPBESRZSA-N
XLogP1.48
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 94103055) is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JPVWCKUNZJGQGY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16(19-9-10-23-14-6-2-1-5-13(14)19)12-11-18-15-7-3-4-8-20(15)17(12)22/h3-4,7-8,11,13-14H,1-2,5-6,9-10H2/t13-,14-/m0/s1.
What are the key properties of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 313.36 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 94103055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).