8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one

C29H36F2N2O8 — CID 23525552

IUPAC8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(CCCN2CC3CCC(C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3
InChIKeyPGLFWBZFANRXNT-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.66
Rot. Bonds12

About 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one

8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 23525552) has the molecular formula C29H36F2N2O8 and a molecular weight of 578.61 g/mol. Its IUPAC name is 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID23525552
Molecular FormulaC29H36F2N2O8
Molecular Weight578.61 g/mol
Exact Mass578.24
IUPAC Name8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOc1cc(CCCN2CC3CCC(C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3
InChIKeyPGLFWBZFANRXNT-UHFFFAOYSA-N
XLogP3.66
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 10146193
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 54562624
[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 59954922
3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 70260260
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
1-[3-[1-(3,4-dimethoxyphenyl)-7-phenylheptan-4-yl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10233518
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 59099959

Frequently Asked Questions

What is the IUPAC name of 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one (CID 23525552) is 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is COc1cc(CCCN2CC3CCC(C2=O)N3C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is PGLFWBZFANRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N2O8/c1-36-21-12-17(13-22(37-2)25(21)40-5)8-7-11-32-16-19-9-10-20(27(32)34)33(19)28(35)29(30,31)18-14-23(38-3)26(41-6)24(15-18)39-4/h12-15,19-20H,7-11,16H2,1-6H3.
What are the key properties of 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one?
8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 578.61 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 23525552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).