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

C57H56FN7O4 — CID 164875395

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(NCCO)nc2c1OCc1ccccc1
InChIInChI=1S/C57H56FN7O4/c1-36-47(58)31-48-46(34-65(62-48)57(39-19-11-6-12-20-39,40-21-13-7-14-22-40)41-23-15-8-16-24-41)49(36)50-44(38-25-26-38)30-45-51(52(50)68-35-37-17-9-5-10-18-37)60-54(59-27-28-66)61-53(45)63-32-43-29-42(63)33-64(43)55(67)69-56(2,3)4/h5-24,30-31,34,38,42-43,66H,25-29,32-33,35H2,1-4H3,(H,59,60,61)/t42-,43-/m0/s1
InChIKeyNHNKTWDCVNBQSL-MJPWBCPGSA-N
MW922.12 g/mol
LogP10.99
Rot. Bonds13

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875395) has the molecular formula C57H56FN7O4 and a molecular weight of 922.12 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875395
Molecular FormulaC57H56FN7O4
Molecular Weight922.12 g/mol
Exact Mass921.44
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(NCCO)nc2c1OCc1ccccc1
InChIInChI=1S/C57H56FN7O4/c1-36-47(58)31-48-46(34-65(62-48)57(39-19-11-6-12-20-39,40-21-13-7-14-22-40)41-23-15-8-16-24-41)49(36)50-44(38-25-26-38)30-45-51(52(50)68-35-37-17-9-5-10-18-37)60-54(59-27-28-66)61-53(45)63-32-43-29-42(63)33-64(43)55(67)69-56(2,3)4/h5-24,30-31,34,38,42-43,66H,25-29,32-33,35H2,1-4H3,(H,59,60,61)/t42-,43-/m0/s1
InChIKeyNHNKTWDCVNBQSL-MJPWBCPGSA-N
XLogP10.99
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.12
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Related Compounds

Tert-butyl 4-[7-[[8-(5-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648823
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
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
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-(4-methyl-1,3-thiazol-5-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 177655626
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

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)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875395) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-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(NCCO)nc2c1OCc1ccccc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NHNKTWDCVNBQSL-MJPWBCPGSA-N. The full InChI is InChI=1S/C57H56FN7O4/c1-36-47(58)31-48-46(34-65(62-48)57(39-19-11-6-12-20-39,40-21-13-7-14-22-40)41-23-15-8-16-24-41)49(36)50-44(38-25-26-38)30-45-51(52(50)68-35-37-17-9-5-10-18-37)60-54(59-27-28-66)61-53(45)63-32-43-29-42(63)33-64(43)55(67)69-56(2,3)4/h5-24,30-31,34,38,42-43,66H,25-29,32-33,35H2,1-4H3,(H,59,60,61)/t42-,43-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-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-2-tritylindazol-4-yl)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 922.12 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 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)-2-(2-hydroxyethylamino)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).