tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H55FN6O4 — CID 171604256

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171604256) has the molecular formula C53H55FN6O4 and a molecular weight of 859.06 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171604256
• Molecular Formula: C53H55FN6O4
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.43
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(O[C@@H](C)C(C)C)nc2c1O
• InChI: InChI=1S/C53H55FN6O4/c1-31(2)33(4)63-50-55-47-41(49(56-50)58-28-39-25-38(58)29-59(39)51(62)64-52(5,6)7)26-40(34-23-24-34)46(48(47)61)45-32(3)43(54)27-44-42(45)30-60(57-44)53(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-22,26-27,30-31,33-34,38-39,61H,23-25,28-29H2,1-7H3/t33-,38-,39-/m0/s1
• InChIKey: UTTLWFXYIWYAEP-UEQQSRGXSA-N
• XLogP: 11.14
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171604256) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(O[C@@H](C)C(C)C)nc2c1O.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UTTLWFXYIWYAEP-UEQQSRGXSA-N. The full InChI is InChI=1S/C53H55FN6O4/c1-31(2)33(4)63-50-55-47-41(49(56-50)58-28-39-25-38(58)29-59(39)51(62)64-52(5,6)7)26-40(34-23-24-34)46(48(47)61)45-32(3)43(54)27-44-42(45)30-60(57-44)53(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-22,26-27,30-31,33-34,38-39,61H,23-25,28-29H2,1-7H3/t33-,38-,39-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 859.06 g/mol, XLogP of 11.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-3-methylbutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).