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

C54H64FN7O9 — CID 164875409

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(COc3c(-c4c(C)c(F)cc5c4cnn5C4CCCCO4)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)nc(OC5CCOCC5)nc34)ccc2C1=O
InChIInChI=1S/C54H64FN7O9/c1-29(2)47(51(64)66-7)61-25-33-20-31(11-14-37(33)50(61)63)28-69-48-45(44-30(3)41(55)23-42-40(44)24-56-62(42)43-10-8-9-17-68-43)38(32-12-13-32)22-39-46(48)57-52(70-36-15-18-67-19-16-36)58-49(39)59-26-35-21-34(59)27-60(35)53(65)71-54(4,5)6/h11,14,20,22-24,29,32,34-36,43,47H,8-10,12-13,15-19,21,25-28H2,1-7H3/t34-,35-,43?,47-/m0/s1
InChIKeyKOLUDBJRGBSQSM-LAOSCZDHSA-N
MW974.14 g/mol
LogP9.16
Rot. Bonds12

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875409) has the molecular formula C54H64FN7O9 and a molecular weight of 974.14 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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875409
Molecular FormulaC54H64FN7O9
Molecular Weight974.14 g/mol
Exact Mass973.47
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(COc3c(-c4c(C)c(F)cc5c4cnn5C4CCCCO4)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)nc(OC5CCOCC5)nc34)ccc2C1=O
InChIInChI=1S/C54H64FN7O9/c1-29(2)47(51(64)66-7)61-25-33-20-31(11-14-37(33)50(61)63)28-69-48-45(44-30(3)41(55)23-42-40(44)24-56-62(42)43-10-8-9-17-68-43)38(32-12-13-32)22-39-46(48)57-52(70-36-15-18-67-19-16-36)58-49(39)59-26-35-21-34(59)27-60(35)53(65)71-54(4,5)6/h11,14,20,22-24,29,32,34-36,43,47H,8-10,12-13,15-19,21,25-28H2,1-7H3/t34-,35-,43?,47-/m0/s1
InChIKeyKOLUDBJRGBSQSM-LAOSCZDHSA-N
XLogP9.16
TPSA159.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.14
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875409) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H](C(C)C)N1Cc2cc(COc3c(-c4c(C)c(F)cc5c4cnn5C4CCCCO4)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)nc(OC5CCOCC5)nc34)ccc2C1=O.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KOLUDBJRGBSQSM-LAOSCZDHSA-N. The full InChI is InChI=1S/C54H64FN7O9/c1-29(2)47(51(64)66-7)61-25-33-20-31(11-14-37(33)50(61)63)28-69-48-45(44-30(3)41(55)23-42-40(44)24-56-62(42)43-10-8-9-17-68-43)38(32-12-13-32)22-39-46(48)57-52(70-36-15-18-67-19-16-36)58-49(39)59-26-35-21-34(59)27-60(35)53(65)71-54(4,5)6/h11,14,20,22-24,29,32,34-36,43,47H,8-10,12-13,15-19,21,25-28H2,1-7H3/t34-,35-,43?,47-/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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 974.14 g/mol, XLogP of 9.16, 12 rotatable bonds, 0 hydrogen bond donors, and 14 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]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).