(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane

C29H31F2NO — CID 101196167

IUPAC(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccccc1C(OCCC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C29H31F2NO/c30-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)31)33-17-16-22-18-23-14-15-24(19-22)32(23)20-21-8-2-1-3-9-21/h1-13,22-24,29H,14-20H2/t22?,23-,24+
InChIKeyYYTXYALFFUKNTI-CWAQXLGLSA-N
MW447.57 g/mol
LogP6.90
Rot. Bonds8

About (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane

(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 101196167) has the molecular formula C29H31F2NO and a molecular weight of 447.57 g/mol. Its IUPAC name is (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID101196167
Molecular FormulaC29H31F2NO
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccccc1C(OCCC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1F
InChIInChI=1S/C29H31F2NO/c30-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)31)33-17-16-22-18-23-14-15-24(19-22)32(23)20-21-8-2-1-3-9-21/h1-13,22-24,29H,14-20H2/t22?,23-,24+
InChIKeyYYTXYALFFUKNTI-CWAQXLGLSA-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 (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
CID 83913183
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 12068491
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265393
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane (CID 101196167) is (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane is Fc1ccccc1C(OCCC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccccc1F.
What is the InChIKey of (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is YYTXYALFFUKNTI-CWAQXLGLSA-N. The full InChI is InChI=1S/C29H31F2NO/c30-27-12-6-4-10-25(27)29(26-11-5-7-13-28(26)31)33-17-16-22-18-23-14-15-24(19-22)32(23)20-21-8-2-1-3-9-21/h1-13,22-24,29H,14-20H2/t22?,23-,24+.
What are the key properties of (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-benzyl-3-[2-[bis(2-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 (1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 101196167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).