tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H69FN6O4S — CID 164875412

About tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875412) has the molecular formula C53H69FN6O4S and a molecular weight of 905.24 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875412
• Molecular Formula: C53H69FN6O4S
• Molecular Weight: 905.24 g/mol
• Exact Mass: 904.51
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCCCCCCCCCCCSc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccccc3)c2n1
• InChI: InChI=1S/C53H69FN6O4S/c1-6-7-8-9-10-11-12-13-14-20-27-65-51-56-48-41(50(57-51)58-32-39-28-38(58)33-59(39)52(61)64-53(3,4)5)29-40(37-24-25-37)47(49(48)63-34-36-21-16-15-17-22-36)46-35(2)43(54)30-44-42(46)31-55-60(44)45-23-18-19-26-62-45/h15-17,21-22,29-31,37-39,45H,6-14,18-20,23-28,32-34H2,1-5H3/t38-,39-,45?/m0/s1
• InChIKey: KOAIZITVCMFSDF-KFLUELQVSA-N
• XLogP: 13.46
• TPSA: 94.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.24
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875412) is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCCCCCCCCCCCSc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccccc3)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KOAIZITVCMFSDF-KFLUELQVSA-N. The full InChI is InChI=1S/C53H69FN6O4S/c1-6-7-8-9-10-11-12-13-14-20-27-65-51-56-48-41(50(57-51)58-32-39-28-38(58)33-59(39)52(61)64-53(3,4)5)29-40(37-24-25-37)47(49(48)63-34-36-21-16-15-17-22-36)46-35(2)43(54)30-44-42(46)31-55-60(44)45-23-18-19-26-62-45/h15-17,21-22,29-31,37-39,45H,6-14,18-20,23-28,32-34H2,1-5H3/t38-,39-,45?/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 905.24 g/mol, XLogP of 13.46, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-dodecylsulfanyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).