8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane

C29H31F2NO — CID 10095158

IUPAC8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,22,27-29H,14-20H2
InChIKeyNCRADADLJALGIN-UHFFFAOYSA-N
MW447.57 g/mol
LogP6.90
Rot. Bonds8

About 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane

8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 10095158) has the molecular formula C29H31F2NO and a molecular weight of 447.57 g/mol. Its IUPAC name is 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID10095158
Molecular FormulaC29H31F2NO
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,22,27-29H,14-20H2
InChIKeyNCRADADLJALGIN-UHFFFAOYSA-N
XLogP6.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
(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
4-[2-(Diphenylmethoxy)ethyl]-1-[(4-iodophenyl)methyl]piperidine
CID 9914327
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo(3.2.1)octane
CID 2344
1-Benzhydryl-4-ethoxy-4-phenylpiperidine
CID 10022129
1-Benzhydryl-4-phenyl-4-propoxypiperidine
CID 10317947
(1S,5R)-3-[(2-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10496291
(1S,5R)-3-[bis(3-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10736160

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane (CID 10095158) is 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is NCRADADLJALGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,22,27-29H,14-20H2.
What are the key properties of 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 447.57 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10095158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).