bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane

C47H57F3N6O2S2 — CID 167623262

About bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane

bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane (PubChem CID 167623262) has the molecular formula C47H57F3N6O2S2 and a molecular weight of 859.14 g/mol. Its IUPAC name is bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane.

Molecular Properties

• Compound Name: bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane
• PubChem CID: 167623262
• Molecular Formula: C47H57F3N6O2S2
• Molecular Weight: 859.14 g/mol
• Exact Mass: 858.39
• IUPAC Name: bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane
• SMILES: CSF.Fc1ccc([C@H]2c3ccccc3CCN2C2=NCC(C3CCNCC3)O2)cc1.Fc1ccc([C@H]2c3ccccc3CCN2C2=NCC(C3CCNCC3)O2)cc1.S
• InChI: InChI=1S/2C23H26FN3O.CH3FS.H2S/c2*24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23-26-15-21(28-23)17-9-12-25-13-10-17;1-3-2;/h2*1-8,17,21-22,25H,9-15H2;1H3;1H2/t2*21?,22-;;/m00../s1
• InChIKey: MSTIFYDCDKVPIC-HYTNPZHOSA-N
• XLogP: 8.40
• TPSA: 73.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.14
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane?

The IUPAC name of bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane (CID 167623262) is bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane.

What is the SMILES notation for bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane?

The canonical SMILES for bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane is CSF.Fc1ccc([C@H]2c3ccccc3CCN2C2=NCC(C3CCNCC3)O2)cc1.Fc1ccc([C@H]2c3ccccc3CCN2C2=NCC(C3CCNCC3)O2)cc1.S.

What is the InChIKey of bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane?

The InChIKey is MSTIFYDCDKVPIC-HYTNPZHOSA-N. The full InChI is InChI=1S/2C23H26FN3O.CH3FS.H2S/c2*24-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-27(22)23-26-15-21(28-23)17-9-12-25-13-10-17;1-3-2;/h2*1-8,17,21-22,25H,9-15H2;1H3;1H2/t2*21?,22-;;/m00../s1.

What are the key properties of bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane?

bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane has a molecular weight of 859.14 g/mol, XLogP of 8.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane is sourced from PubChem (CID 167623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).