(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione

C13H11NO4 — CID 11425095

IUPAC(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione
SMILESC[C@H]1c2ccccc2C(=O)[C@@H]2CC(=O)OC(=O)N21
InChIInChI=1S/C13H11NO4/c1-7-8-4-2-3-5-9(8)12(16)10-6-11(15)18-13(17)14(7)10/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1
InChIKeyGCMPHYSZLHZWOC-XVKPBYJWSA-N
MW245.23 g/mol
LogP1.68
Rot. Bonds

About (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione

(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione (PubChem CID 11425095) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione.

Molecular Properties

Compound Name(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione
PubChem CID11425095
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione
SMILESC[C@H]1c2ccccc2C(=O)[C@@H]2CC(=O)OC(=O)N21
InChIInChI=1S/C13H11NO4/c1-7-8-4-2-3-5-9(8)12(16)10-6-11(15)18-13(17)14(7)10/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1
InChIKeyGCMPHYSZLHZWOC-XVKPBYJWSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione?
The IUPAC name of (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione (CID 11425095) is (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione.
What is the SMILES notation for (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione?
The canonical SMILES for (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione is C[C@H]1c2ccccc2C(=O)[C@@H]2CC(=O)OC(=O)N21.
What is the InChIKey of (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione?
The InChIKey is GCMPHYSZLHZWOC-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-8-4-2-3-5-9(8)12(16)10-6-11(15)18-13(17)14(7)10/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1.
What are the key properties of (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione?
(4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione has a molecular weight of 245.23 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S)-10-methyl-4a,10-dihydro-4H-[1,3]oxazino[3,4-b]isoquinoline-1,3,5-trione is sourced from PubChem (CID 11425095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).