(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C16H20N2O3 — CID 122131044

IUPAC(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)c1C
InChIInChI=1S/C16H20N2O3/c1-10-4-3-5-12(11(10)2)16(20)18-7-6-14-13(8-18)17-15(19)9-21-14/h3-5,13-14H,6-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
InChIKeyGFBDCXPGXGKPSC-KBPBESRZSA-N
MW288.35 g/mol
LogP1.03
Rot. Bonds1

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

(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 122131044) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID122131044
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)c1C
InChIInChI=1S/C16H20N2O3/c1-10-4-3-5-12(11(10)2)16(20)18-7-6-14-13(8-18)17-15(19)9-21-14/h3-5,13-14H,6-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
InChIKeyGFBDCXPGXGKPSC-KBPBESRZSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 122131044) is (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is Cc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)c1C.
What is the InChIKey of (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is GFBDCXPGXGKPSC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-4-3-5-12(11(10)2)16(20)18-7-6-14-13(8-18)17-15(19)9-21-14/h3-5,13-14H,6-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 288.35 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 122131044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).