15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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

C120H93Cl4F5N36O8 — CID 161090868

IUPAC15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-c1nnc(COC(C)(C)C)n1Cc1c(-c3noc(C)n3)ncn1-2.Cc1ccc2c(c1)-c1nnc(COc3cccc(F)c3)n1Cc1c(C#N)ncn1-2.FC(F)=Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.FC(F)c1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.N#Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C21H14ClF2N5O.C21H15FN6O.C21H23N7O2.C20H14ClF2N5O.C20H13ClN6O.C17H14ClN7O2/c22-13-6-7-17-15(8-13)21-27-26-20(11-30-14-4-2-1-3-5-14)28(21)10-18-16(9-19(23)24)25-12-29(17)18;1-13-5-6-18-16(7-13)21-26-25-20(11-29-15-4-2-3-14(22)8-15)27(21)10-19-17(9-23)24-12-28(18)19;1-12-6-7-15-14(8-12)20-25-24-17(10-29-21(3,4)5)27(20)9-16-18(22-11-28(15)16)19-23-13(2)30-26-19;21-12-6-7-15-14(8-12)20-26-25-17(10-29-13-4-2-1-3-5-13)27(20)9-16-18(19(22)23)24-11-28(15)16;21-13-6-7-17-15(8-13)20-25-24-19(11-28-14-4-2-1-3-5-14)26(20)10-18-16(9-22)23-12-27(17)18;1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h1-9,12H,10-11H2;2-8,12H,10-11H2,1H3;6-8,11H,9-10H2,1-5H3;1-8,11,19H,9-10H2;1-8,12H,10-11H2;3-5,8H,6-7H2,1-2H3
InChIKeyUHDUCGIRSKHYAF-UHFFFAOYSA-N
MW2404.11 g/mol
LogP22.74
Rot. Bonds20

About 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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

15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 (PubChem CID 161090868) has the molecular formula C120H93Cl4F5N36O8 and a molecular weight of 2404.11 g/mol. Its IUPAC name is 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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.

Molecular Properties

Compound Name15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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
PubChem CID161090868
Molecular FormulaC120H93Cl4F5N36O8
Molecular Weight2404.11 g/mol
Exact Mass2400.67
IUPAC Name15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-c1nnc(COC(C)(C)C)n1Cc1c(-c3noc(C)n3)ncn1-2.Cc1ccc2c(c1)-c1nnc(COc3cccc(F)c3)n1Cc1c(C#N)ncn1-2.FC(F)=Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.FC(F)c1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.N#Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C21H14ClF2N5O.C21H15FN6O.C21H23N7O2.C20H14ClF2N5O.C20H13ClN6O.C17H14ClN7O2/c22-13-6-7-17-15(8-13)21-27-26-20(11-30-14-4-2-1-3-5-14)28(21)10-18-16(9-19(23)24)25-12-29(17)18;1-13-5-6-18-16(7-13)21-26-25-20(11-29-15-4-2-3-14(22)8-15)27(21)10-19-17(9-23)24-12-28(18)19;1-12-6-7-15-14(8-12)20-25-24-17(10-29-21(3,4)5)27(20)9-16-18(22-11-28(15)16)19-23-13(2)30-26-19;21-12-6-7-15-14(8-12)20-26-25-17(10-29-13-4-2-1-3-5-13)27(20)9-16-18(19(22)23)24-11-28(15)16;21-13-6-7-17-15(8-13)20-25-24-19(11-28-14-4-2-1-3-5-14)26(20)10-18-16(9-22)23-12-27(17)18;1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h1-9,12H,10-11H2;2-8,12H,10-11H2,1H3;6-8,11H,9-10H2,1-5H3;1-8,11,19H,9-10H2;1-8,12H,10-11H2;3-5,8H,6-7H2,1-2H3
InChIKeyUHDUCGIRSKHYAF-UHFFFAOYSA-N
XLogP22.74
TPSA471.98 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.11
LogP ≤ 522.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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?
The IUPAC name of 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 (CID 161090868) is 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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.
What is the SMILES notation for 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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?
The canonical SMILES for 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 is COCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Cl)cc1-2.Cc1ccc2c(c1)-c1nnc(COC(C)(C)C)n1Cc1c(-c3noc(C)n3)ncn1-2.Cc1ccc2c(c1)-c1nnc(COc3cccc(F)c3)n1Cc1c(C#N)ncn1-2.FC(F)=Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.FC(F)c1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.N#Cc1ncn2c1Cn1c(COc3ccccc3)nnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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?
The InChIKey is UHDUCGIRSKHYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O.C21H15FN6O.C21H23N7O2.C20H14ClF2N5O.C20H13ClN6O.C17H14ClN7O2/c22-13-6-7-17-15(8-13)21-27-26-20(11-30-14-4-2-1-3-5-14)28(21)10-18-16(9-19(23)24)25-12-29(17)18;1-13-5-6-18-16(7-13)21-26-25-20(11-29-15-4-2-3-14(22)8-15)27(21)10-19-17(9-23)24-12-28(18)19;1-12-6-7-15-14(8-12)20-25-24-17(10-29-21(3,4)5)27(20)9-16-18(22-11-28(15)16)19-23-13(2)30-26-19;21-12-6-7-15-14(8-12)20-26-25-17(10-29-13-4-2-1-3-5-13)27(20)9-16-18(19(22)23)24-11-28(15)16;21-13-6-7-17-15(8-13)20-25-24-19(11-28-14-4-2-1-3-5-14)26(20)10-18-16(9-22)23-12-27(17)18;1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h1-9,12H,10-11H2;2-8,12H,10-11H2,1H3;6-8,11H,9-10H2,1-5H3;1-8,11,19H,9-10H2;1-8,12H,10-11H2;3-5,8H,6-7H2,1-2H3.
What are the key properties of 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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?
15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 has a molecular weight of 2404.11 g/mol, XLogP of 22.74, 20 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-5-(2,2-difluoroethenyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;15-chloro-5-(difluoromethyl)-9-(phenoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene;5-[15-chloro-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]-3-methyl-1,2,4-oxadiazole;15-chloro-9-(phenoxymethyl)-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;9-[(3-fluorophenoxy)methyl]-15-methyl-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-methyl-3-[15-methyl-9-[(2-methylpropan-2-yl)oxymethyl]-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 is sourced from PubChem (CID 161090868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).