tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H59FN10O7 — CID 164875464

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-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(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1
InChIInChI=1S/C53H59FN10O7/c1-30-40(54)24-41-39(25-57-64(41)42-8-6-7-19-68-42)43(30)44-37(33-13-14-33)23-38-45(46(44)69-29-32-11-9-31(10-12-32)26-63-49-48(55-17-18-56-49)60(5)51(63)65)58-50(70-36-15-20-67-21-16-36)59-47(38)61-27-35-22-34(61)28-62(35)52(66)71-53(2,3)4/h9-12,17-18,23-25,33-36,42H,6-8,13-16,19-22,26-29H2,1-5H3/t34-,35-,42?/m0/s1
InChIKeyYXCRNKSIVDFRKE-DQJMMVKHSA-N
MW967.12 g/mol
LogP8.50
Rot. Bonds11

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875464) has the molecular formula C53H59FN10O7 and a molecular weight of 967.12 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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875464
Molecular FormulaC53H59FN10O7
Molecular Weight967.12 g/mol
Exact Mass966.46
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-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(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1
InChIInChI=1S/C53H59FN10O7/c1-30-40(54)24-41-39(25-57-64(41)42-8-6-7-19-68-42)43(30)44-37(33-13-14-33)23-38-45(46(44)69-29-32-11-9-31(10-12-32)26-63-49-48(55-17-18-56-49)60(5)51(63)65)58-50(70-36-15-20-67-21-16-36)59-47(38)61-27-35-22-34(61)28-62(35)52(66)71-53(2,3)4/h9-12,17-18,23-25,33-36,42H,6-8,13-16,19-22,26-29H2,1-5H3/t34-,35-,42?/m0/s1
InChIKeyYXCRNKSIVDFRKE-DQJMMVKHSA-N
XLogP8.50
TPSA166.01 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875464) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-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(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1.
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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YXCRNKSIVDFRKE-DQJMMVKHSA-N. The full InChI is InChI=1S/C53H59FN10O7/c1-30-40(54)24-41-39(25-57-64(41)42-8-6-7-19-68-42)43(30)44-37(33-13-14-33)23-38-45(46(44)69-29-32-11-9-31(10-12-32)26-63-49-48(55-17-18-56-49)60(5)51(63)65)58-50(70-36-15-20-67-21-16-36)59-47(38)61-27-35-22-34(61)28-62(35)52(66)71-53(2,3)4/h9-12,17-18,23-25,33-36,42H,6-8,13-16,19-22,26-29H2,1-5H3/t34-,35-,42?/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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 967.12 g/mol, XLogP of 8.50, 11 rotatable bonds, 0 hydrogen bond donors, and 16 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-[[4-[(1-methyl-2-oxoimidazo[4,5-b]pyrazin-3-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).