tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C52H60FN9O7 — CID 171470206

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171470206) has the molecular formula C52H60FN9O7 and a molecular weight of 942.11 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 171470206
• Molecular Formula: C52H60FN9O7
• Molecular Weight: 942.11 g/mol
• Exact Mass: 941.46
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2ncn(C3COC3)n2)cc1
• InChI: InChI=1S/C52H60FN9O7/c1-30-41(53)22-42-40(23-55-62(42)44-7-5-6-16-66-44)45(30)46-38(33-12-13-33)21-39-47(48(46)67-26-32-10-8-31(9-11-32)19-43-54-29-61(58-43)36-27-65-28-36)56-50(68-37-14-17-64-18-15-37)57-49(39)59-24-35-20-34(59)25-60(35)51(63)69-52(2,3)4/h8-11,21-23,29,33-37,44H,5-7,12-20,24-28H2,1-4H3/t34-,35-,44?/m0/s1
• InChIKey: DMDKZRBLBQYULN-CIKQOIAFSA-N
• XLogP: 8.76
• TPSA: 153.24 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.11
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171470206) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2ncn(C3COC3)n2)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DMDKZRBLBQYULN-CIKQOIAFSA-N. The full InChI is InChI=1S/C52H60FN9O7/c1-30-41(53)22-42-40(23-55-62(42)44-7-5-6-16-66-44)45(30)46-38(33-12-13-33)21-39-47(48(46)67-26-32-10-8-31(9-11-32)19-43-54-29-61(58-43)36-27-65-28-36)56-50(68-37-14-17-64-18-15-37)57-49(39)59-24-35-20-34(59)25-60(35)51(63)69-52(2,3)4/h8-11,21-23,29,33-37,44H,5-7,12-20,24-28H2,1-4H3/t34-,35-,44?/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]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-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 942.11 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171470206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).