9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one

C13H15NO4 — CID 25118820

IUPAC9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one
SMILESCOc1ccc2c(c1)CN1CC(=O)OCC1CO2
InChIInChI=1S/C13H15NO4/c1-16-11-2-3-12-9(4-11)5-14-6-13(15)18-8-10(14)7-17-12/h2-4,10H,5-8H2,1H3
InChIKeyKIJYXVMAWPJCSS-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds1

About 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one

9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one (PubChem CID 25118820) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one.

Molecular Properties

Compound Name9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one
PubChem CID25118820
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one
SMILESCOc1ccc2c(c1)CN1CC(=O)OCC1CO2
InChIInChI=1S/C13H15NO4/c1-16-11-2-3-12-9(4-11)5-14-6-13(15)18-8-10(14)7-17-12/h2-4,10H,5-8H2,1H3
InChIKeyKIJYXVMAWPJCSS-UHFFFAOYSA-N
XLogP0.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one with MolForge

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Related Compounds

9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine
CID 71049794
(3R)-6-methoxy-3,4-dihydro-2H-chromene-3-carbaldehyde
CID 92669931
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
13-methoxy-9-(oxetan-3-yl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162792721
6-methoxy-N-methyl-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 118703251
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
6-cyclobutyl-3,9-dimethoxy-5,7-dihydrobenzo[d][2]benzazepine;ethane
CID 164597946
7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
3-butan-2-yl-6-methoxy-3,4-dihydro-2H-chromene
CID 144757857
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
4-chloro-N-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 95117153
5-methoxy-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 134850979

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one?
The IUPAC name of 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one (CID 25118820) is 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one.
What is the SMILES notation for 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one?
The canonical SMILES for 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one is COc1ccc2c(c1)CN1CC(=O)OCC1CO2.
What is the InChIKey of 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one?
The InChIKey is KIJYXVMAWPJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-16-11-2-3-12-9(4-11)5-14-6-13(15)18-8-10(14)7-17-12/h2-4,10H,5-8H2,1H3.
What are the key properties of 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one?
9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4,4a,5,11-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazepin-2-one is sourced from PubChem (CID 25118820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).