8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane

C29H29F2NO — CID 44371953

IUPAC8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
SMILESC1CC2CC(=CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC1N2CC5=CC=CC=C5
InChIInChI=1S/C29H29F2NO/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/h1-13,16,27-29H,14-15,17-20H2
InChIKeyKYJSNZTVIGEASQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.10
Rot. Bonds7

About 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane

8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane (PubChem CID 44371953) has the molecular formula C29H29F2NO and a molecular weight of 445.50 g/mol. Its IUPAC name is 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane
PubChem CID44371953
Molecular FormulaC29H29F2NO
Molecular Weight445.50 g/mol
Exact Mass445.22
IUPAC Name8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
SMILESC1CC2CC(=CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC1N2CC5=CC=CC=C5
InChIInChI=1S/C29H29F2NO/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/h1-13,16,27-29H,14-15,17-20H2
InChIKeyKYJSNZTVIGEASQ-UHFFFAOYSA-N
XLogP6.10
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity594

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
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
1''-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4''piperidine]
CID 44574529
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-methoxy-4-phenylpiperidine
CID 10043898
1-Benzhydryl-4-phenyl-4-propoxypiperidine
CID 10317947
1-Benzhydryl-4-(benzyloxy)-4-phenylpiperidine
CID 10388166

Frequently Asked Questions

What is the IUPAC name of 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane?
The IUPAC name of 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane (CID 44371953) is 8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane?
The canonical SMILES for 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane is C1CC2CC(=CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC1N2CC5=CC=CC=C5.
What is the InChIKey of 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane?
The InChIKey is KYJSNZTVIGEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO/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/h1-13,16,27-29H,14-15,17-20H2.
What are the key properties of 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane?
8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane has a molecular weight of 445.50 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane is sourced from PubChem (CID 44371953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).