3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane

C28H31F2NO2 — CID 177032459

IUPAC3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane
SMILESCCCc1cccc2c(-c3c(OC)ccc(CN4CC5CC(C4)C5(F)F)c3OC)cccc12
InChIInChI=1S/C28H31F2NO2/c1-4-7-18-8-5-10-23-22(18)9-6-11-24(23)26-25(32-2)13-12-19(27(26)33-3)15-31-16-20-14-21(17-31)28(20,29)30/h5-6,8-13,20-21H,4,7,14-17H2,1-3H3
InChIKeyWPNBJCJHLRAGHV-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.56
Rot. Bonds7

About 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane

3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane (PubChem CID 177032459) has the molecular formula C28H31F2NO2 and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane
PubChem CID177032459
Molecular FormulaC28H31F2NO2
Molecular Weight451.56 g/mol
Exact Mass451.23
IUPAC Name3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane
SMILESCCCc1cccc2c(-c3c(OC)ccc(CN4CC5CC(C4)C5(F)F)c3OC)cccc12
InChIInChI=1S/C28H31F2NO2/c1-4-7-18-8-5-10-23-22(18)9-6-11-24(23)26-25(32-2)13-12-19(27(26)33-3)15-31-16-20-14-21(17-31)28(20,29)30/h5-6,8-13,20-21H,4,7,14-17H2,1-3H3
InChIKeyWPNBJCJHLRAGHV-UHFFFAOYSA-N
XLogP6.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
1-(2-cyclopropyl-6-methoxyphenyl)-5-propylnaphthalene
CID 177032909
1-[2-[3-methoxy-2-(5-propylnaphthalen-1-yl)phenyl]ethyl]-3-(trifluoromethyl)piperidine
CID 177032913
1-[2-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]ethyl]-4-(fluoromethyl)-4-methylpiperidine
CID 177032141
(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032720
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177033028
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
1-[(4-methoxynaphthalen-1-yl)methyl]-4-propylpiperazine
CID 143922836
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
(2S)-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]propanoic acid
CID 170588124
1-[(3-ethyl-2,4-dimethoxyphenyl)methyl]-3-methoxyazetidine
CID 170589138

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane (CID 177032459) is 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane is CCCc1cccc2c(-c3c(OC)ccc(CN4CC5CC(C4)C5(F)F)c3OC)cccc12.
What is the InChIKey of 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane?
The InChIKey is WPNBJCJHLRAGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO2/c1-4-7-18-8-5-10-23-22(18)9-6-11-24(23)26-25(32-2)13-12-19(27(26)33-3)15-31-16-20-14-21(17-31)28(20,29)30/h5-6,8-13,20-21H,4,7,14-17H2,1-3H3.
What are the key properties of 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane?
3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane has a molecular weight of 451.56 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 177032459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).