(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C53H62FN7O9 — CID 164875416

IUPAC(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CN([C@H](C(=O)O)C(C)C)C2=O
InChIInChI=1S/C53H62FN7O9/c1-28(2)46(50(63)64)60-24-32-19-30(10-13-36(32)49(60)62)27-68-47-44(43-29(3)40(54)22-41-39(43)23-55-61(41)42-9-7-8-16-67-42)37(31-11-12-31)21-38-45(47)56-51(69-35-14-17-66-18-15-35)57-48(38)58-25-34-20-33(58)26-59(34)52(65)70-53(4,5)6/h10,13,19,21-23,28,31,33-35,42,46H,7-9,11-12,14-18,20,24-27H2,1-6H3,(H,63,64)/t33-,34-,42?,46-/m0/s1
InChIKeyINSAGEXFAPPGOS-UNAQBUIESA-N
MW960.12 g/mol
LogP9.07
Rot. Bonds12

About (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 164875416) has the molecular formula C53H62FN7O9 and a molecular weight of 960.12 g/mol. Its IUPAC name is (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID164875416
Molecular FormulaC53H62FN7O9
Molecular Weight960.12 g/mol
Exact Mass959.46
IUPAC Name(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CN([C@H](C(=O)O)C(C)C)C2=O
InChIInChI=1S/C53H62FN7O9/c1-28(2)46(50(63)64)60-24-32-19-30(10-13-36(32)49(60)62)27-68-47-44(43-29(3)40(54)22-41-39(43)23-55-61(41)42-9-7-8-16-67-42)37(31-11-12-31)21-38-45(47)56-51(69-35-14-17-66-18-15-35)57-48(38)58-25-34-20-33(58)26-59(34)52(65)70-53(4,5)6/h10,13,19,21-23,28,31,33-35,42,46H,7-9,11-12,14-18,20,24-27H2,1-6H3,(H,63,64)/t33-,34-,42?,46-/m0/s1
InChIKeyINSAGEXFAPPGOS-UNAQBUIESA-N
XLogP9.07
TPSA170.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.12
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 164875416) is (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CN([C@H](C(=O)O)C(C)C)C2=O.
What is the InChIKey of (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is INSAGEXFAPPGOS-UNAQBUIESA-N. The full InChI is InChI=1S/C53H62FN7O9/c1-28(2)46(50(63)64)60-24-32-19-30(10-13-36(32)49(60)62)27-68-47-44(43-29(3)40(54)22-41-39(43)23-55-61(41)42-9-7-8-16-67-42)37(31-11-12-31)21-38-45(47)56-51(69-35-14-17-66-18-15-35)57-48(38)58-25-34-20-33(58)26-59(34)52(65)70-53(4,5)6/h10,13,19,21-23,28,31,33-35,42,46H,7-9,11-12,14-18,20,24-27H2,1-6H3,(H,63,64)/t33-,34-,42?,46-/m0/s1.
What are the key properties of (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 960.12 g/mol, XLogP of 9.07, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 164875416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).