3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane

C31H29F2NO — CID 12066264

IUPAC3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H29F2NO/c32-25-12-8-22(9-13-25)31(23-10-14-26(33)15-11-23)35-29-18-27-16-17-28(19-29)34(27)20-24-6-3-5-21-4-1-2-7-30(21)24/h1-15,27-29,31H,16-20H2
InChIKeyWCFAGISVWLBGAX-UHFFFAOYSA-N
MW469.58 g/mol
LogP7.42
Rot. Bonds6

About 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane

3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 12066264) has the molecular formula C31H29F2NO and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID12066264
Molecular FormulaC31H29F2NO
Molecular Weight469.58 g/mol
Exact Mass469.22
IUPAC Name3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H29F2NO/c32-25-12-8-22(9-13-25)31(23-10-14-26(33)15-11-23)35-29-18-27-16-17-28(19-29)34(27)20-24-6-3-5-21-4-1-2-7-30(21)24/h1-15,27-29,31H,16-20H2
InChIKeyWCFAGISVWLBGAX-UHFFFAOYSA-N
XLogP7.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane
CID 121506
1-Benzhydryl-4-(benzyloxy)-4-phenylpiperidine
CID 10388166
4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-1-(naphthalen-2-ylmethyl)piperidine
CID 10367506
1-(2-fluoroethyl)-1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 53323057
1-(fluoromethyl)-1'-[(4-fluorophenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57392003
8-Allyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24848444
(1R,5S)-8-benzyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane
CID 49866724
(1R,5S)-8-(2-phenylethyl)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
CID 204031
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
CID 10073022
8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethyl}-8-aza-bicyclo[3.2.1]octane
CID 10095158
1-(2-Benzhydryloxy-ethyl)-4-naphthalen-1-ylmethyl-piperazine
CID 10646601
1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(naphthalen-2-ylmethyl)piperazine
CID 10648127

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 12066264) is 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is WCFAGISVWLBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2NO/c32-25-12-8-22(9-13-25)31(23-10-14-26(33)15-11-23)35-29-18-27-16-17-28(19-29)34(27)20-24-6-3-5-21-4-1-2-7-30(21)24/h1-15,27-29,31H,16-20H2.
What are the key properties of 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 469.58 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methoxy]-8-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 12066264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).