(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one

C159H157FN32O16 — CID 159835208

About (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one

(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one (PubChem CID 159835208) has the molecular formula C159H157FN32O16 and a molecular weight of 2791.21 g/mol. Its IUPAC name is (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one
• PubChem CID: 159835208
• Molecular Formula: C159H157FN32O16
• Molecular Weight: 2791.21 g/mol
• Exact Mass: 2789.24
• IUPAC Name: (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(C)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(F)cc32)cc1C
• InChI: InChI=1S/7C20H20N4O2.C19H17FN4O2/c3*1-13-5-8-18-17(9-13)22-23-24(18)12-20(3,26)19(25)11-15-6-7-16(21-4)14(2)10-15;1-13-5-7-17-18(9-13)24(23-22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15;3*1-13-5-7-17-18(9-13)23-24(22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15;1-12-8-13(4-6-15(12)21-3)9-18(25)19(2,26)11-24-17-10-14(20)5-7-16(17)22-23-24/h7*5-10,26H,11-12H2,1-3H3;4-8,10,26H,9,11H2,1-2H3/t7*20-;19-/m00000000/s1
• InChIKey: NNZCYIPVDHKWJV-LEHISCMYSA-N
• XLogP: 25.12
• TPSA: 578.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2791.21
LogP ≤ 5	25.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one?

The IUPAC name of (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one (CID 159835208) is (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one.

What is the SMILES notation for (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one?

The canonical SMILES for (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(C)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(F)cc32)cc1C.

What is the InChIKey of (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one?

The InChIKey is NNZCYIPVDHKWJV-LEHISCMYSA-N. The full InChI is InChI=1S/7C20H20N4O2.C19H17FN4O2/c3*1-13-5-8-18-17(9-13)22-23-24(18)12-20(3,26)19(25)11-15-6-7-16(21-4)14(2)10-15;1-13-5-7-17-18(9-13)24(23-22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15;3*1-13-5-7-17-18(9-13)23-24(22-17)12-20(3,26)19(25)11-15-6-8-16(21-4)14(2)10-15;1-12-8-13(4-6-15(12)21-3)9-18(25)19(2,26)11-24-17-10-14(20)5-7-16(17)22-23-24/h7*5-10,26H,11-12H2,1-3H3;4-8,10,26H,9,11H2,1-2H3/t7*20-;19-/m00000000/s1.

What are the key properties of (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one?

(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one has a molecular weight of 2791.21 g/mol, XLogP of 25.12, 40 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one is sourced from PubChem (CID 159835208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).