9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine

C16H19N2O+ — CID 171436244

IUPAC9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1cccc2c1N(c1cccc[n+]1C)CCOC2
InChIInChI=1S/C16H19N2O/c1-13-6-5-7-14-12-19-11-10-18(16(13)14)15-8-3-4-9-17(15)2/h3-9H,10-12H2,1-2H3/q+1
InChIKeyWHYYBZWXOOVAIE-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.49
Rot. Bonds1

About 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine

9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 171436244) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID171436244
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCc1cccc2c1N(c1cccc[n+]1C)CCOC2
InChIInChI=1S/C16H19N2O/c1-13-6-5-7-14-12-19-11-10-18(16(13)14)15-8-3-4-9-17(15)2/h3-9H,10-12H2,1-2H3/q+1
InChIKeyWHYYBZWXOOVAIE-UHFFFAOYSA-N
XLogP2.49
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine
CID 171436334
2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 167400618
5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 15179871
CID 177128854
CID 177128854
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
CID 166589311
2-chloro-1-(8-methyl-2,4-dihydro-3,1-benzoxazin-1-yl)ethanone
CID 21427765
2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 156667397
1,2-dimethylpyridin-1-ium;methane
CID 162122842
1-(5-chloro-2-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)piperazine iodide
CID 15945206
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
CID 542447

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine (CID 171436244) is 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine is Cc1cccc2c1N(c1cccc[n+]1C)CCOC2.
What is the InChIKey of 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is WHYYBZWXOOVAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O/c1-13-6-5-7-14-12-19-11-10-18(16(13)14)15-8-3-4-9-17(15)2/h3-9H,10-12H2,1-2H3/q+1.
What are the key properties of 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine?
9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 255.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 171436244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).