2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole

C58H47F2N14O6S2+ — CID 170051463

About 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole

2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (PubChem CID 170051463) has the molecular formula C58H47F2N14O6S2+ and a molecular weight of 1138.24 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
• PubChem CID: 170051463
• Molecular Formula: C58H47F2N14O6S2+
• Molecular Weight: 1138.24 g/mol
• Exact Mass: 1137.32
• IUPAC Name: 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3c[n+](-c4cc(F)ccc4-n4ncc5cc([C@]67CN(S(=O)(=O)c8cnn(C)n8)C[C@H]6[C@@H]7c6nc7ccccc7o6)c(C)cc54)n(C)n3)C[C@@H]1[C@H]2c1nc2ccccc2o1
• InChI: InChI=1S/C58H47F2N14O6S2/c1-32-19-46-34(24-62-73(46)38-16-13-36(59)14-17-38)21-39(32)58-31-71(28-42(58)54(58)56-65-44-10-6-8-12-50(44)80-56)82(77,78)52-29-72(69(4)67-52)48-23-37(60)15-18-45(48)74-47-20-33(2)40(22-35(47)25-63-74)57-30-70(81(75,76)51-26-61-68(3)66-51)27-41(57)53(57)55-64-43-9-5-7-11-49(43)79-55/h5-26,29,41-42,53-54H,27-28,30-31H2,1-4H3/q+1/t41-,42+,53+,54-,57+,58-/m0/s1
• InChIKey: BFADVNPEXJCTRO-FZZQBKEYSA-N
• XLogP: 7.39
• TPSA: 214.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.24
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?

The IUPAC name of 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (CID 170051463) is 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3c[n+](-c4cc(F)ccc4-n4ncc5cc([C@]67CN(S(=O)(=O)c8cnn(C)n8)C[C@H]6[C@@H]7c6nc7ccccc7o6)c(C)cc54)n(C)n3)C[C@@H]1[C@H]2c1nc2ccccc2o1.

What is the InChIKey of 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?

The InChIKey is BFADVNPEXJCTRO-FZZQBKEYSA-N. The full InChI is InChI=1S/C58H47F2N14O6S2/c1-32-19-46-34(24-62-73(46)38-16-13-36(59)14-17-38)21-39(32)58-31-71(28-42(58)54(58)56-65-44-10-6-8-12-50(44)80-56)82(77,78)52-29-72(69(4)67-52)48-23-37(60)15-18-45(48)74-47-20-33(2)40(22-35(47)25-63-74)57-30-70(81(75,76)51-26-61-68(3)66-51)27-41(57)53(57)55-64-43-9-5-7-11-49(43)79-55/h5-26,29,41-42,53-54H,27-28,30-31H2,1-4H3/q+1/t41-,42+,53+,54-,57+,58-/m0/s1.

What are the key properties of 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?

2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole has a molecular weight of 1138.24 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5S,6S)-1-[1-[2-[4-[[(1R,5R,6R)-6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-methyltriazol-1-ium-1-yl]-4-fluorophenyl]-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 170051463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).