(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane

C31H32F2N2OS — CID 11027707

IUPAC(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H32F2N2OS/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)36-30-19-28-16-17-29(20-30)35(28)18-2-1-3-22-4-14-27(15-5-22)34-21-37/h4-15,28-31H,1-3,16-20H2/t28-,29+,30?
InChIKeyNDQHYTPBWHOLRM-BWMKXQIXSA-N
MW518.67 g/mol
LogP7.82
Rot. Bonds10

About (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane (PubChem CID 11027707) has the molecular formula C31H32F2N2OS and a molecular weight of 518.67 g/mol. Its IUPAC name is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane
PubChem CID11027707
Molecular FormulaC31H32F2N2OS
Molecular Weight518.67 g/mol
Exact Mass518.22
IUPAC Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H32F2N2OS/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)36-30-19-28-16-17-29(20-30)35(28)18-2-1-3-22-4-14-27(15-5-22)34-21-37/h4-15,28-31H,1-3,16-20H2/t28-,29+,30?
InChIKeyNDQHYTPBWHOLRM-BWMKXQIXSA-N
XLogP7.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 10371792
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
CID 10767897
(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 10963128
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane
CID 11005660
4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline
CID 11113546
8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24810004
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-(4-fluoro-benzyl)-8-aza-bicyclo[3.2.1]octane
CID 44267764
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-isothiocyanato-phenyl)-ethyl ester
CID 44330407
8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane
CID 44371953
(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
CID 10343488
(1R,3r,5S)-8-Benzyl-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 11796342
1-[3-(1,4-Diphenylbutoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 20229837

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane (CID 11027707) is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is NDQHYTPBWHOLRM-BWMKXQIXSA-N. The full InChI is InChI=1S/C31H32F2N2OS/c32-25-10-6-23(7-11-25)31(24-8-12-26(33)13-9-24)36-30-19-28-16-17-29(20-30)35(28)18-2-1-3-22-4-14-27(15-5-22)34-21-37/h4-15,28-31H,1-3,16-20H2/t28-,29+,30?.
What are the key properties of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 518.67 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11027707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).