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

C30H30F2N2OS — CID 11005660

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

(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane (PubChem CID 11005660) has the molecular formula C30H30F2N2OS and a molecular weight of 504.65 g/mol. Its IUPAC name is (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane
• PubChem CID: 11005660
• Molecular Formula: C30H30F2N2OS
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.20
• IUPAC Name: (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane
• SMILES: Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H30F2N2OS/c31-24-9-5-22(6-10-24)30(23-7-11-25(32)12-8-23)35-29-18-27-15-16-28(19-29)34(27)17-1-2-21-3-13-26(14-4-21)33-20-36/h3-14,27-30H,1-2,15-19H2/t27-,28+,29?
• InChIKey: TVUOOUQDGYWZPB-ULJKERAFSA-N
• XLogP: 7.43
• TPSA: 24.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane?

The IUPAC name of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane (CID 11005660) is (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane?

The canonical SMILES for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1.

What is the InChIKey of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane?

The InChIKey is TVUOOUQDGYWZPB-ULJKERAFSA-N. The full InChI is InChI=1S/C30H30F2N2OS/c31-24-9-5-22(6-10-24)30(23-7-11-25(32)12-8-23)35-29-18-27-15-16-28(19-29)34(27)17-1-2-21-3-13-26(14-4-21)33-20-36/h3-14,27-30H,1-2,15-19H2/t27-,28+,29?.

What are the key properties of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane?

(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 504.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).