1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline

C33H34F2N3O2+ — CID 168754389

IUPAC1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc([N+]34CCN(CC3)CC4)c3c(OCc4ccccc4)cccc23)cc1F
InChIInChI=1S/C33H34F2N3O2/c34-27-10-9-25(21-28(27)35)30-26-7-4-8-29(40-22-23-5-2-1-3-6-23)31(26)33(36-32(30)24-11-19-39-20-12-24)38-16-13-37(14-17-38)15-18-38/h1-10,21,24H,11-20,22H2/q+1
InChIKeyXQPMQXAPMPFDLS-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.29
Rot. Bonds6

About 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline

1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline (PubChem CID 168754389) has the molecular formula C33H34F2N3O2+ and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline
PubChem CID168754389
Molecular FormulaC33H34F2N3O2+
Molecular Weight542.65 g/mol
Exact Mass542.26
IUPAC Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc([N+]34CCN(CC3)CC4)c3c(OCc4ccccc4)cccc23)cc1F
InChIInChI=1S/C33H34F2N3O2/c34-27-10-9-25(21-28(27)35)30-26-7-4-8-29(40-22-23-5-2-1-3-6-23)31(26)33(36-32(30)24-11-19-39-20-12-24)38-16-13-37(14-17-38)15-18-38/h1-10,21,24H,11-20,22H2/q+1
InChIKeyXQPMQXAPMPFDLS-UHFFFAOYSA-N
XLogP6.29
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline with MolForge

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Related Compounds

1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156879230
tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate
CID 166773188
2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 156880125
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
CID 156879229
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
CID 166773196
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
CID 156880054
2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine
CID 166778713
5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879599
benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate
CID 167439671
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879622
[2-(3-fluoro-4-phenylmethoxyphenyl)-4-pyridinyl]-morpholin-4-ylmethanone
CID 74234077
2-(2-methoxyethyl)-1-(oxan-4-ylmethyl)-6-phenylmethoxyimidazo[4,5-c]quinoline
CID 23641681

Frequently Asked Questions

What is the IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline?
The IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline (CID 168754389) is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline.
What is the SMILES notation for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline?
The canonical SMILES for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline is Fc1ccc(-c2c(C3CCOCC3)nc([N+]34CCN(CC3)CC4)c3c(OCc4ccccc4)cccc23)cc1F.
What is the InChIKey of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline?
The InChIKey is XQPMQXAPMPFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N3O2/c34-27-10-9-25(21-28(27)35)30-26-7-4-8-29(40-22-23-5-2-1-3-6-23)31(26)33(36-32(30)24-11-19-39-20-12-24)38-16-13-37(14-17-38)15-18-38/h1-10,21,24H,11-20,22H2/q+1.
What are the key properties of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline?
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline has a molecular weight of 542.65 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline is sourced from PubChem (CID 168754389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).