4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium

C17H14NO+ — CID 22968697

IUPAC4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2c1OC[n+]1cc3ccccc3cc1-2
InChIInChI=1S/C17H14NO/c1-12-5-4-8-15-16-9-13-6-2-3-7-14(13)10-18(16)11-19-17(12)15/h2-10H,11H2,1H3/q+1
InChIKeyYMPWLZKQFQFOPL-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.45
Rot. Bonds

About 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium

4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium (PubChem CID 22968697) has the molecular formula C17H14NO+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium
PubChem CID22968697
Molecular FormulaC17H14NO+
Molecular Weight248.31 g/mol
Exact Mass248.11
IUPAC Name4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium
SMILESCc1cccc2c1OC[n+]1cc3ccccc3cc1-2
InChIInChI=1S/C17H14NO/c1-12-5-4-8-15-16-9-13-6-2-3-7-14(13)10-18(16)11-19-17(12)15/h2-10H,11H2,1H3/q+1
InChIKeyYMPWLZKQFQFOPL-UHFFFAOYSA-N
XLogP3.45
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium
CID 20783439
4,8-dimethyl-2-phenyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;2-methoxy-4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6,13b-dihydroisoquinolino[2,1-c][1,3]benzoxazine;8-methyl-6,11b-dihydroquinolino[1,2-c][1,3]benzoxazine;4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium;2,4,8-trimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 158802420
4-chloro-8-methyl-2H-chromene-3-carbaldehyde
CID 10512579
8-chloro-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;6-methyl-9-oxa-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,11,13,15,17-octaene;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;trimethyl(6H-pyrido[1,2-c][1,3]benzoxazin-7-ium-8-yl)silane;trimethyl-(4-trimethylsilyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium-8-yl)silane
CID 91152781
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 22968589
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
CID 156791936
4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 22968653
1-(2,6-dimethylphenyl)pentacene
CID 163989342
azane;2-(2,3-dimethylphenyl)naphthalene
CID 175360237
2-(2-fluoro-3-methylphenyl)naphthalene
CID 167454716

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium?
The IUPAC name of 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium (CID 22968697) is 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium is Cc1cccc2c1OC[n+]1cc3ccccc3cc1-2.
What is the InChIKey of 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium?
The InChIKey is YMPWLZKQFQFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NO/c1-12-5-4-8-15-16-9-13-6-2-3-7-14(13)10-18(16)11-19-17(12)15/h2-10H,11H2,1H3/q+1.
What are the key properties of 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium?
4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium has a molecular weight of 248.31 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 22968697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).