8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium

C25H26NO2+ — CID 11431997

IUPAC8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium
SMILESC[N+]12CCOc3cc(OCc4ccccc4)ccc3C1c1ccccc1CC2
InChIInChI=1S/C25H26NO2/c1-26-14-13-20-9-5-6-10-22(20)25(26)23-12-11-21(17-24(23)27-16-15-26)28-18-19-7-3-2-4-8-19/h2-12,17,25H,13-16,18H2,1H3/q+1
InChIKeyYSOFGJKCVHKTMZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.75
Rot. Bonds3

About 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium

8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium (PubChem CID 11431997) has the molecular formula C25H26NO2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium.

Molecular Properties

Compound Name8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium
PubChem CID11431997
Molecular FormulaC25H26NO2+
Molecular Weight372.49 g/mol
Exact Mass372.20
IUPAC Name8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium
SMILESC[N+]12CCOc3cc(OCc4ccccc4)ccc3C1c1ccccc1CC2
InChIInChI=1S/C25H26NO2/c1-26-14-13-20-9-5-6-10-22(20)25(26)23-12-11-21(17-24(23)27-16-15-26)28-18-19-7-3-2-4-8-19/h2-12,17,25H,13-16,18H2,1H3/q+1
InChIKeyYSOFGJKCVHKTMZ-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium with MolForge

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Related Compounds

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(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
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(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
N-(methoxymethoxy)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 102066251
2-methyl-1-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 53474649
7-ethoxy-2-(4-ethoxy-2-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 139828260
2-(2-ethoxy-4-methoxyphenyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 139828383
2-(6-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 11948118
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium?
The IUPAC name of 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium (CID 11431997) is 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium.
What is the SMILES notation for 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium?
The canonical SMILES for 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium is C[N+]12CCOc3cc(OCc4ccccc4)ccc3C1c1ccccc1CC2.
What is the InChIKey of 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium?
The InChIKey is YSOFGJKCVHKTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO2/c1-26-14-13-20-9-5-6-10-22(20)25(26)23-12-11-21(17-24(23)27-16-15-26)28-18-19-7-3-2-4-8-19/h2-12,17,25H,13-16,18H2,1H3/q+1.
What are the key properties of 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium?
8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium has a molecular weight of 372.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenylmethoxy-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzoxazepin-8-ium is sourced from PubChem (CID 11431997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).