(3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one

C125H119BrF2N22O12 — CID 158809661

About (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one

(3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one (PubChem CID 158809661) has the molecular formula C125H119BrF2N22O12 and a molecular weight of 2239.37 g/mol. Its IUPAC name is (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one
• PubChem CID: 158809661
• Molecular Formula: C125H119BrF2N22O12
• Molecular Weight: 2239.37 g/mol
• Exact Mass: 2236.85
• IUPAC Name: (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(-c4ccc(C)cc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(F)cc32)cc1C
• InChI: InChI=1S/C26H24N4O2.C22H24N2O2.C20H20N4O2.C19H17BrN4O2.2C19H17FN4O2/c1-17-5-8-20(9-6-17)21-10-12-24-23(15-21)28-29-30(24)16-26(3,32)25(31)14-19-7-11-22(27-4)18(2)13-19;1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;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;2*1-12-8-13(4-6-15(12)21-3)9-18(25)19(2,26)11-24-17-7-5-14(20)10-16(17)22-23-24;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/h5-13,15,32H,14,16H2,1-3H3;5-8,11-12,26H,9-10,13-14H2,1-3H3;5-10,26H,11-12H2,1-3H3;3*4-8,10,26H,9,11H2,1-2H3/t26-;22-;20-;3*19-/m000000/s1
• InChIKey: IUNAUPGJDDUUDP-DOFBPFGESA-N
• XLogP: 21.37
• TPSA: 406.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.37
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one?

The IUPAC name of (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one (CID 158809661) is (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one.

What is the SMILES notation for (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one?

The canonical SMILES for (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc3ccc(C)cc3n2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(-c4ccc(C)cc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nnc3ccc(F)cc32)cc1C.

What is the InChIKey of (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one?

The InChIKey is IUNAUPGJDDUUDP-DOFBPFGESA-N. The full InChI is InChI=1S/C26H24N4O2.C22H24N2O2.C20H20N4O2.C19H17BrN4O2.2C19H17FN4O2/c1-17-5-8-20(9-6-17)21-10-12-24-23(15-21)28-29-30(24)16-26(3,32)25(31)14-19-7-11-22(27-4)18(2)13-19;1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;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;2*1-12-8-13(4-6-15(12)21-3)9-18(25)19(2,26)11-24-17-7-5-14(20)10-16(17)22-23-24;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/h5-13,15,32H,14,16H2,1-3H3;5-8,11-12,26H,9-10,13-14H2,1-3H3;5-10,26H,11-12H2,1-3H3;3*4-8,10,26H,9,11H2,1-2H3/t26-;22-;20-;3*19-/m000000/s1.

What are the key properties of (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one?

(3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one has a molecular weight of 2239.37 g/mol, XLogP of 21.37, 31 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(5-bromobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(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-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(4-methylphenyl)benzotriazol-1-yl]butan-2-one is sourced from PubChem (CID 158809661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).