4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium

C21H20BrNO3 — CID 156879963

IUPAC4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
SMILES[O-][n+]1cc2cc(OCc3ccccc3)ccc2c(Br)c1C1CCOCC1
InChIInChI=1S/C21H20BrNO3/c22-20-19-7-6-18(26-14-15-4-2-1-3-5-15)12-17(19)13-23(24)21(20)16-8-10-25-11-9-16/h1-7,12-13,16H,8-11,14H2
InChIKeyXSLVOBIHUDDMFF-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.71
Rot. Bonds4

About 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium

4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium (PubChem CID 156879963) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium.

Molecular Properties

Compound Name4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
PubChem CID156879963
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
SMILES[O-][n+]1cc2cc(OCc3ccccc3)ccc2c(Br)c1C1CCOCC1
InChIInChI=1S/C21H20BrNO3/c22-20-19-7-6-18(26-14-15-4-2-1-3-5-15)12-17(19)13-23(24)21(20)16-8-10-25-11-9-16/h1-7,12-13,16H,8-11,14H2
InChIKeyXSLVOBIHUDDMFF-UHFFFAOYSA-N
XLogP4.71
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium with MolForge

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Related Compounds

ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
CID 156880293
2-bromo-6-phenylmethoxynaphthalene
CID 640595
1-bromo-4-phenylmethoxybenzene;oxolane
CID 175495084
3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 167436374
4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium
CID 156880239
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
4-[3,5-bis[[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]oxane
CID 88579684
1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine
CID 139348013
3-bromo-6-phenylmethoxy-1-benzothiophen-2-ol
CID 21186569
4-(oxolan-3-yl)-1-(4-phenylmethoxyphenyl)triazole
CID 167762154
2-chloro-6-phenylmethoxynaphthalene
CID 125116795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium?
The IUPAC name of 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium (CID 156879963) is 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium.
What is the SMILES notation for 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium?
The canonical SMILES for 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium is [O-][n+]1cc2cc(OCc3ccccc3)ccc2c(Br)c1C1CCOCC1.
What is the InChIKey of 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium?
The InChIKey is XSLVOBIHUDDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c22-20-19-7-6-18(26-14-15-4-2-1-3-5-15)12-17(19)13-23(24)21(20)16-8-10-25-11-9-16/h1-7,12-13,16H,8-11,14H2.
What are the key properties of 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium?
4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium has a molecular weight of 414.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium is sourced from PubChem (CID 156879963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).