1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone

C32H36FN3O5 — CID 118460276

IUPAC1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
SMILESC/N=C(/C(=O)N1CCN2CCC1CC2)c1cc(F)c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C32H36FN3O5/c1-34-30(32(37)36-17-16-35-14-12-25(36)13-15-35)24-18-28(33)31(41-21-23-6-10-27(39-3)11-7-23)29(19-24)40-20-22-4-8-26(38-2)9-5-22/h4-11,18-19,25H,12-17,20-21H2,1-3H3/b34-30+
InChIKeyWHCSQSLAGFBNCU-VBMGMRCRSA-N
MW561.65 g/mol
LogP4.73
Rot. Bonds10

About 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone

1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone (PubChem CID 118460276) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
PubChem CID118460276
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
SMILESC/N=C(/C(=O)N1CCN2CCC1CC2)c1cc(F)c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C32H36FN3O5/c1-34-30(32(37)36-17-16-35-14-12-25(36)13-15-35)24-18-28(33)31(41-21-23-6-10-27(39-3)11-7-23)29(19-24)40-20-22-4-8-26(38-2)9-5-22/h4-11,18-19,25H,12-17,20-21H2,1-3H3/b34-30+
InChIKeyWHCSQSLAGFBNCU-VBMGMRCRSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71259946
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
(4-methoxyphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 45272638
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71259982
1,4-diazabicyclo[3.2.1]octan-4-yl-(4-methoxyphenyl)methanone
CID 11608465
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[(4-methylcyclohexyl)methyl]benzamide
CID 171801997
1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 68558193
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide
CID 123153445

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone?
The IUPAC name of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone (CID 118460276) is 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone is C/N=C(/C(=O)N1CCN2CCC1CC2)c1cc(F)c(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1.
What is the InChIKey of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone?
The InChIKey is WHCSQSLAGFBNCU-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-34-30(32(37)36-17-16-35-14-12-25(36)13-15-35)24-18-28(33)31(41-21-23-6-10-27(39-3)11-7-23)29(19-24)40-20-22-4-8-26(38-2)9-5-22/h4-11,18-19,25H,12-17,20-21H2,1-3H3/b34-30+.
What are the key properties of 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone?
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone has a molecular weight of 561.65 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone is sourced from PubChem (CID 118460276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).