5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile

C146H105F4N43O11 — CID 162227758

IUPAC5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile
SMILESC#Cc1ccc2c(c1)-c1nnc(COC)n1Cc1c(-c3nc(C4CC4)no3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccc(F)cc3)n1Cc1c(C#N)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccccn3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3cccnc3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccc(F)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C26H18FN7O2.2C26H20N8O2.C24H15F2N7O2.C23H15FN6O.C21H17N7O2/c1-2-15-7-10-19-21(11-15)34-20(18(30-32-34)13-35-23-6-4-3-5-17(23)27)12-22-24(28-14-33(19)22)25-29-26(36-31-25)16-8-9-16;1-2-16-5-8-20-19(10-16)25-31-30-22(14-35-13-17-4-3-9-27-11-17)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)18-6-7-18;1-2-16-6-9-20-19(11-16)25-31-30-22(14-35-13-18-5-3-4-10-27-18)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)17-7-8-17;1-3-14-4-7-19-21(8-14)33-20(10-22-23(27-12-32(19)22)24-28-13(2)35-30-24)18(29-31-33)11-34-15-5-6-16(25)17(26)9-15;1-2-15-5-8-20-18(9-15)23-28-27-22(13-31-12-16-3-6-17(24)7-4-16)29(23)11-21-19(10-25)26-14-30(20)21;1-3-12-4-7-15-14(8-12)20-25-24-17(10-29-2)27(20)9-16-18(22-11-28(15)16)21-23-19(26-30-21)13-5-6-13/h1,3-7,10-11,14,16H,8-9,12-13H2;1,3-5,8-11,15,18H,6-7,12-14H2;1,3-6,9-11,15,17H,7-8,12-14H2;1,4-9,12H,10-11H2,2H3;1,3-9,14H,11-13H2;1,4,7-8,11,13H,5-6,9-10H2,2H3
InChIKeyZUZGVPUENLQEBZ-UHFFFAOYSA-N
MW2713.73 g/mol
LogP20.31
Rot. Bonds29

About 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile

5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile (PubChem CID 162227758) has the molecular formula C146H105F4N43O11 and a molecular weight of 2713.73 g/mol. Its IUPAC name is 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile
PubChem CID162227758
Molecular FormulaC146H105F4N43O11
Molecular Weight2713.73 g/mol
Exact Mass2711.89
IUPAC Name5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile
SMILESC#Cc1ccc2c(c1)-c1nnc(COC)n1Cc1c(-c3nc(C4CC4)no3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccc(F)cc3)n1Cc1c(C#N)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccccn3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3cccnc3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccc(F)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C26H18FN7O2.2C26H20N8O2.C24H15F2N7O2.C23H15FN6O.C21H17N7O2/c1-2-15-7-10-19-21(11-15)34-20(18(30-32-34)13-35-23-6-4-3-5-17(23)27)12-22-24(28-14-33(19)22)25-29-26(36-31-25)16-8-9-16;1-2-16-5-8-20-19(10-16)25-31-30-22(14-35-13-17-4-3-9-27-11-17)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)18-6-7-18;1-2-16-6-9-20-19(11-16)25-31-30-22(14-35-13-18-5-3-4-10-27-18)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)17-7-8-17;1-3-14-4-7-19-21(8-14)33-20(10-22-23(27-12-32(19)22)24-28-13(2)35-30-24)18(29-31-33)11-34-15-5-6-16(25)17(26)9-15;1-2-15-5-8-20-18(9-15)23-28-27-22(13-31-12-16-3-6-17(24)7-4-16)29(23)11-21-19(10-25)26-14-30(20)21;1-3-12-4-7-15-14(8-12)20-25-24-17(10-29-2)27(20)9-16-18(22-11-28(15)16)21-23-19(26-30-21)13-5-6-13/h1,3-7,10-11,14,16H,8-9,12-13H2;1,3-5,8-11,15,18H,6-7,12-14H2;1,3-6,9-11,15,17H,7-8,12-14H2;1,4-9,12H,10-11H2,2H3;1,3-9,14H,11-13H2;1,4,7-8,11,13H,5-6,9-10H2,2H3
InChIKeyZUZGVPUENLQEBZ-UHFFFAOYSA-N
XLogP20.31
TPSA590.73 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds29
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002713.73
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile?
The IUPAC name of 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile (CID 162227758) is 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile?
The canonical SMILES for 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile is C#Cc1ccc2c(c1)-c1nnc(COC)n1Cc1c(-c3nc(C4CC4)no3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccc(F)cc3)n1Cc1c(C#N)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3ccccn3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-c1nnc(COCc3cccnc3)n1Cc1c(-c3noc(C4CC4)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccc(F)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2.C#Cc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2.
What is the InChIKey of 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile?
The InChIKey is ZUZGVPUENLQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN7O2.2C26H20N8O2.C24H15F2N7O2.C23H15FN6O.C21H17N7O2/c1-2-15-7-10-19-21(11-15)34-20(18(30-32-34)13-35-23-6-4-3-5-17(23)27)12-22-24(28-14-33(19)22)25-29-26(36-31-25)16-8-9-16;1-2-16-5-8-20-19(10-16)25-31-30-22(14-35-13-17-4-3-9-27-11-17)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)18-6-7-18;1-2-16-6-9-20-19(11-16)25-31-30-22(14-35-13-18-5-3-4-10-27-18)33(25)12-21-23(28-15-34(20)21)24-29-26(36-32-24)17-7-8-17;1-3-14-4-7-19-21(8-14)33-20(10-22-23(27-12-32(19)22)24-28-13(2)35-30-24)18(29-31-33)11-34-15-5-6-16(25)17(26)9-15;1-2-15-5-8-20-18(9-15)23-28-27-22(13-31-12-16-3-6-17(24)7-4-16)29(23)11-21-19(10-25)26-14-30(20)21;1-3-12-4-7-15-14(8-12)20-25-24-17(10-29-2)27(20)9-16-18(22-11-28(15)16)21-23-19(26-30-21)13-5-6-13/h1,3-7,10-11,14,16H,8-9,12-13H2;1,3-5,8-11,15,18H,6-7,12-14H2;1,3-6,9-11,15,17H,7-8,12-14H2;1,4-9,12H,10-11H2,2H3;1,3-9,14H,11-13H2;1,4,7-8,11,13H,5-6,9-10H2,2H3.
What are the key properties of 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile?
5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile has a molecular weight of 2713.73 g/mol, XLogP of 20.31, 29 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[16-ethynyl-5-[(2-fluorophenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole;3-cyclopropyl-5-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-2-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;5-cyclopropyl-3-[15-ethynyl-9-(pyridin-3-ylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,2,4-oxadiazole;3-[5-[(3,4-difluorophenoxy)methyl]-16-ethynyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-5-methyl-1,2,4-oxadiazole;15-ethynyl-9-[(4-fluorophenyl)methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbonitrile is sourced from PubChem (CID 162227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).