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

C44H49FN6O6 — CID 171604336

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3COC3)nc2c1OCc1ccccc1
InChIInChI=1S/C44H49FN6O6/c1-25-34(45)18-35-33(19-46-51(35)36-12-8-9-15-54-36)37(25)38-31(27-13-14-27)17-32-39(40(38)55-22-26-10-6-5-7-11-26)47-42(56-30-23-53-24-30)48-41(32)49-20-29-16-28(49)21-50(29)43(52)57-44(2,3)4/h5-7,10-11,17-19,27-30,36H,8-9,12-16,20-24H2,1-4H3/t28-,29-,36?/m0/s1
InChIKeyFFVAJNBHPJAAJR-NPPSSSKMSA-N
MW776.91 g/mol
LogP8.23
Rot. Bonds9

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171604336) has the molecular formula C44H49FN6O6 and a molecular weight of 776.91 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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171604336
Molecular FormulaC44H49FN6O6
Molecular Weight776.91 g/mol
Exact Mass776.37
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3COC3)nc2c1OCc1ccccc1
InChIInChI=1S/C44H49FN6O6/c1-25-34(45)18-35-33(19-46-51(35)36-12-8-9-15-54-36)37(25)38-31(27-13-14-27)17-32-39(40(38)55-22-26-10-6-5-7-11-26)47-42(56-30-23-53-24-30)48-41(32)49-20-29-16-28(49)21-50(29)43(52)57-44(2,3)4/h5-7,10-11,17-19,27-30,36H,8-9,12-16,20-24H2,1-4H3/t28-,29-,36?/m0/s1
InChIKeyFFVAJNBHPJAAJR-NPPSSSKMSA-N
XLogP8.23
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
Asp2453
CID 162679534
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 18
CID 164875476
US20240150366, Example 13
CID 164875478

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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 171604336) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-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-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-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(OC3COC3)nc2c1OCc1ccccc1.
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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FFVAJNBHPJAAJR-NPPSSSKMSA-N. The full InChI is InChI=1S/C44H49FN6O6/c1-25-34(45)18-35-33(19-46-51(35)36-12-8-9-15-54-36)37(25)38-31(27-13-14-27)17-32-39(40(38)55-22-26-10-6-5-7-11-26)47-42(56-30-23-53-24-30)48-41(32)49-20-29-16-28(49)21-50(29)43(52)57-44(2,3)4/h5-7,10-11,17-19,27-30,36H,8-9,12-16,20-24H2,1-4H3/t28-,29-,36?/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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 776.91 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171604336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).