7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one

C57H36F8N2O2 — CID 169156710

IUPAC7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one
SMILESO=C(c1cc2c(cc1CF)c1cc(-c3c(F)cccc3F)cc3c4cc5c(cc4n2c13)c1cc(-c2c(F)cccc2F)cc2c3cc4c(cc3n5c21)C(=O)C1(F)CCC4(F)CC1)C1(F)CCCCC1
InChIInChI=1S/C57H36F8N2O2/c58-26-29-20-31-35-16-27(49-41(59)6-4-7-42(49)60)18-37-33-24-47-34(23-46(33)66(51(35)37)45(31)22-30(29)53(68)56(64)10-2-1-3-11-56)38-19-28(50-43(61)8-5-9-44(50)62)17-36-32-21-40-39(25-48(32)67(47)52(36)38)54(69)57(65)14-12-55(40,63)13-15-57/h4-9,16-25H,1-3,10-15,26H2
InChIKeyGJYNCIJXGFTKFC-UHFFFAOYSA-N
MW932.91 g/mol
LogP15.85
Rot. Bonds5

About 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one

7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one (PubChem CID 169156710) has the molecular formula C57H36F8N2O2 and a molecular weight of 932.91 g/mol. Its IUPAC name is 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one.

Molecular Properties

Compound Name7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one
PubChem CID169156710
Molecular FormulaC57H36F8N2O2
Molecular Weight932.91 g/mol
Exact Mass932.26
IUPAC Name7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one
SMILESO=C(c1cc2c(cc1CF)c1cc(-c3c(F)cccc3F)cc3c4cc5c(cc4n2c13)c1cc(-c2c(F)cccc2F)cc2c3cc4c(cc3n5c21)C(=O)C1(F)CCC4(F)CC1)C1(F)CCCCC1
InChIInChI=1S/C57H36F8N2O2/c58-26-29-20-31-35-16-27(49-41(59)6-4-7-42(49)60)18-37-33-24-47-34(23-46(33)66(51(35)37)45(31)22-30(29)53(68)56(64)10-2-1-3-11-56)38-19-28(50-43(61)8-5-9-44(50)62)17-36-32-21-40-39(25-48(32)67(47)52(36)38)54(69)57(65)14-12-55(40,63)13-15-57/h4-9,16-25H,1-3,10-15,26H2
InChIKeyGJYNCIJXGFTKFC-UHFFFAOYSA-N
XLogP15.85
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.91
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one?
The IUPAC name of 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one (CID 169156710) is 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one.
What is the SMILES notation for 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one?
The canonical SMILES for 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one is O=C(c1cc2c(cc1CF)c1cc(-c3c(F)cccc3F)cc3c4cc5c(cc4n2c13)c1cc(-c2c(F)cccc2F)cc2c3cc4c(cc3n5c21)C(=O)C1(F)CCC4(F)CC1)C1(F)CCCCC1.
What is the InChIKey of 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one?
The InChIKey is GJYNCIJXGFTKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F8N2O2/c58-26-29-20-31-35-16-27(49-41(59)6-4-7-42(49)60)18-37-33-24-47-34(23-46(33)66(51(35)37)45(31)22-30(29)53(68)56(64)10-2-1-3-11-56)38-19-28(50-43(61)8-5-9-44(50)62)17-36-32-21-40-39(25-48(32)67(47)52(36)38)54(69)57(65)14-12-55(40,63)13-15-57/h4-9,16-25H,1-3,10-15,26H2.
What are the key properties of 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one?
7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one has a molecular weight of 932.91 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(2,6-difluorophenyl)-1,33-difluoro-16-(1-fluorocyclohexanecarbonyl)-17-(fluoromethyl)-13,28-diazaundecacyclo[31.2.2.15,9.113,20.02,31.04,29.010,27.012,25.014,19.024,38.028,39]nonatriaconta-2(31),3,5(39),6,8,10(27),11,14(19),15,17,20(38),21,23,25,29-pentadecaen-32-one is sourced from PubChem (CID 169156710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).