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

C53H53FN6O5 — CID 171604270

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171604270) has the molecular formula C53H53FN6O5 and a molecular weight of 873.04 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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171604270
• Molecular Formula: C53H53FN6O5
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.41
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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(OC[C@H]3CCOC3)nc2c1O
• InChI: InChI=1S/C53H53FN6O5/c1-32-43(54)26-44-42(29-60(57-44)53(35-14-8-5-9-15-35,36-16-10-6-11-17-36)37-18-12-7-13-19-37)45(32)46-40(34-20-21-34)25-41-47(48(46)61)55-50(64-31-33-22-23-63-30-33)56-49(41)58-27-39-24-38(58)28-59(39)51(62)65-52(2,3)4/h5-19,25-26,29,33-34,38-39,61H,20-24,27-28,30-31H2,1-4H3/t33-,38-,39-/m0/s1
• InChIKey: AWPXEDIIBWTJSJ-UEQQSRGXSA-N
• XLogP: 10.13
• TPSA: 115.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171604270) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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(OC[C@H]3CCOC3)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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is AWPXEDIIBWTJSJ-UEQQSRGXSA-N. The full InChI is InChI=1S/C53H53FN6O5/c1-32-43(54)26-44-42(29-60(57-44)53(35-14-8-5-9-15-35,36-16-10-6-11-17-36)37-18-12-7-13-19-37)45(32)46-40(34-20-21-34)25-41-47(48(46)61)55-50(64-31-33-22-23-63-30-33)56-49(41)58-27-39-24-38(58)28-59(39)51(62)65-52(2,3)4/h5-19,25-26,29,33-34,38-39,61H,20-24,27-28,30-31H2,1-4H3/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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 873.04 g/mol, XLogP of 10.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).