[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C42H44F3N9O5 — CID 177326539

IUPAC[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC12CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCn4ccnc4C3)cc3ccc(F)c(c13)CCCOC(=O)N2
InChIInChI=1S/C42H44F3N9O5/c1-41-19-26(43)21-53(23-41)37-30-20-47-35(34(45)36(30)48-38(49-37)58-24-42-8-3-11-54(42)12-4-9-42)29-18-27(59-40(56)52-15-14-51-13-10-46-32(51)22-52)17-25-6-7-31(44)28(33(25)29)5-2-16-57-39(55)50-41/h6-7,10,13,17-18,20,26H,2-5,8-9,11-12,14-16,19,21-24H2,1H3,(H,50,55)
InChIKeyPOIWWTJCSVZVBO-UHFFFAOYSA-N
MW811.87 g/mol
LogP6.32
Rot. Bonds4

About [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 177326539) has the molecular formula C42H44F3N9O5 and a molecular weight of 811.87 g/mol. Its IUPAC name is [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID177326539
Molecular FormulaC42H44F3N9O5
Molecular Weight811.87 g/mol
Exact Mass811.34
IUPAC Name[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC12CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCn4ccnc4C3)cc3ccc(F)c(c13)CCCOC(=O)N2
InChIInChI=1S/C42H44F3N9O5/c1-41-19-26(43)21-53(23-41)37-30-20-47-35(34(45)36(30)48-38(49-37)58-24-42-8-3-11-54(42)12-4-9-42)29-18-27(59-40(56)52-15-14-51-13-10-46-32(51)22-52)17-25-6-7-31(44)28(33(25)29)5-2-16-57-39(55)50-41/h6-7,10,13,17-18,20,26H,2-5,8-9,11-12,14-16,19,21-24H2,1H3,(H,50,55)
InChIKeyPOIWWTJCSVZVBO-UHFFFAOYSA-N
XLogP6.32
TPSA140.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.87
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
US11453683, Example 441
CID 156125293
US11453683, Example 433
CID 156125355
US11453683, Example 434
CID 156125356
US11453683, Example 231
CID 156125018
US11453683, Example 346
CID 156125096
US11453683, Example 345
CID 156125109
US11453683, Example 236
CID 156125316
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 167468630
US11453683, Example 385
CID 156125244
tert-Butyl (1R,5S)-3-(8-fluoro-7-(3-(methoxymethoxy)-8-((triisopropylsilyl)ethynyl)naphthalen-1-yl)-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162640685
tert-Butyl (1R,5S)-3-(7-(8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162640692

Frequently Asked Questions

What is the IUPAC name of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 177326539) is [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC12CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCn4ccnc4C3)cc3ccc(F)c(c13)CCCOC(=O)N2.
What is the InChIKey of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is POIWWTJCSVZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N9O5/c1-41-19-26(43)21-53(23-41)37-30-20-47-35(34(45)36(30)48-38(49-37)58-24-42-8-3-11-54(42)12-4-9-42)29-18-27(59-40(56)52-15-14-51-13-10-46-32(51)22-52)17-25-6-7-31(44)28(33(25)29)5-2-16-57-39(55)50-41/h6-7,10,13,17-18,20,26H,2-5,8-9,11-12,14-16,19,21-24H2,1H3,(H,50,55).
What are the key properties of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 811.87 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 177326539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).