tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C47H53FN6O6 — CID 164875401

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875401) has the molecular formula C47H53FN6O6 and a molecular weight of 816.97 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-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-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875401
• Molecular Formula: C47H53FN6O6
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.40
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)[C@@H](C)O)nc23)cc1
• InChI: InChI=1S/C47H53FN6O6/c1-8-29-12-14-30(15-13-29)25-58-43-41(40-26(2)37(48)21-38-36(40)22-49-54(38)39-11-9-10-18-57-39)34(31-16-17-31)20-35-42(43)50-45(59-28(4)27(3)55)51-44(35)52-23-33-19-32(52)24-53(33)46(56)60-47(5,6)7/h1,12-15,20-22,27-28,31-33,39,55H,9-11,16-19,23-25H2,2-7H3/t27-,28-,32+,33+,39?/m1/s1
• InChIKey: FVUUDBGSRZYEFD-GYYAQBDBSA-N
• XLogP: 8.58
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-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-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875401) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-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-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-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-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)[C@@H](C)O)nc23)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FVUUDBGSRZYEFD-GYYAQBDBSA-N. The full InChI is InChI=1S/C47H53FN6O6/c1-8-29-12-14-30(15-13-29)25-58-43-41(40-26(2)37(48)21-38-36(40)22-49-54(38)39-11-9-10-18-57-39)34(31-16-17-31)20-35-42(43)50-45(59-28(4)27(3)55)51-44(35)52-23-33-19-32(52)24-53(33)46(56)60-47(5,6)7/h1,12-15,20-22,27-28,31-33,39,55H,9-11,16-19,23-25H2,2-7H3/t27-,28-,32+,33+,39?/m1/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 816.97 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-hydroxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).