5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole

C86H60BrF6N33O8 — CID 159294129

IUPAC5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1cccc(OC)c1-2.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(-c4ccccc4)ccc2-3)n1.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(Br)ccc2-3)n1.FC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.FC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C21H15N7O.C18H17N7O3.C16H9F3N6O2.C16H9F3N6O.C15H10BrN7O/c1-13-24-21(29-25-13)20-19-10-16-11-23-26-28(16)18-9-15(14-5-3-2-4-6-14)7-8-17(18)27(19)12-22-20;1-10-20-18(28-23-10)16-12-7-24-14(8-26-2)21-22-17(24)15-11(25(12)9-19-16)5-4-6-13(15)27-3;17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15;17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15;1-8-19-15(24-20-8)14-13-5-10-6-18-21-23(10)12-4-9(16)2-3-11(12)22(13)7-17-14/h2-9,11-12H,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-4,6-8H,5H2;1-5,7-8H,6H2;2-4,6-7H,5H2,1H3
InChIKeyLAMPNOIJZIRJBV-UHFFFAOYSA-N
MW1877.54 g/mol
LogP13.81
Rot. Bonds10

About 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole

5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole (PubChem CID 159294129) has the molecular formula C86H60BrF6N33O8 and a molecular weight of 1877.54 g/mol. Its IUPAC name is 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole.

Molecular Properties

Compound Name5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole
PubChem CID159294129
Molecular FormulaC86H60BrF6N33O8
Molecular Weight1877.54 g/mol
Exact Mass1875.44
IUPAC Name5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1cccc(OC)c1-2.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(-c4ccccc4)ccc2-3)n1.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(Br)ccc2-3)n1.FC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.FC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C21H15N7O.C18H17N7O3.C16H9F3N6O2.C16H9F3N6O.C15H10BrN7O/c1-13-24-21(29-25-13)20-19-10-16-11-23-26-28(16)18-9-15(14-5-3-2-4-6-14)7-8-17(18)27(19)12-22-20;1-10-20-18(28-23-10)16-12-7-24-14(8-26-2)21-22-17(24)15-11(25(12)9-19-16)5-4-6-13(15)27-3;17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15;17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15;1-8-19-15(24-20-8)14-13-5-10-6-18-21-23(10)12-4-9(16)2-3-11(12)22(13)7-17-14/h2-9,11-12H,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-4,6-8H,5H2;1-5,7-8H,6H2;2-4,6-7H,5H2,1H3
InChIKeyLAMPNOIJZIRJBV-UHFFFAOYSA-N
XLogP13.81
TPSA439.16 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.54
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole with MolForge

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Related Compounds

5-[15-bromo-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
CID 135228234
2-(16-methoxy-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)-1,3-oxazole
CID 135142345
3-methyl-5-[15-methyl-9-(phenoxymethyl)-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 126497601
(4R)-5,5-dimethyl-4-phenyl-2-[16-(trifluoromethoxy)-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]-4H-1,3-oxazole
CID 146366640
(4S)-2-(16-methoxy-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)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 135142344
3-methyl-5-[16-methyl-5-[(4-methylphenoxy)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
CID 170195192
16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135142415
16-methoxy-9-(1-phenyltriazol-4-yl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 146366788
2-(16-chloro-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)-4-phenyl-1,3-oxazole
CID 135139527
5-(16-iodo-5-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)-3-methyl-1,2,4-oxadiazole
CID 130404230
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
15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 161339689

Frequently Asked Questions

What is the IUPAC name of 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole?
The IUPAC name of 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole (CID 159294129) is 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole.
What is the SMILES notation for 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole?
The canonical SMILES for 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole is COCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1cccc(OC)c1-2.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(-c4ccccc4)ccc2-3)n1.Cc1noc(-c2ncn3c2Cc2cnnn2-c2cc(Br)ccc2-3)n1.FC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.FC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.
What is the InChIKey of 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole?
The InChIKey is LAMPNOIJZIRJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O.C18H17N7O3.C16H9F3N6O2.C16H9F3N6O.C15H10BrN7O/c1-13-24-21(29-25-13)20-19-10-16-11-23-26-28(16)18-9-15(14-5-3-2-4-6-14)7-8-17(18)27(19)12-22-20;1-10-20-18(28-23-10)16-12-7-24-14(8-26-2)21-22-17(24)15-11(25(12)9-19-16)5-4-6-13(15)27-3;17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15;17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15;1-8-19-15(24-20-8)14-13-5-10-6-18-21-23(10)12-4-9(16)2-3-11(12)22(13)7-17-14/h2-9,11-12H,10H2,1H3;4-6,9H,7-8H2,1-3H3;1-4,6-8H,5H2;1-5,7-8H,6H2;2-4,6-7H,5H2,1H3.
What are the key properties of 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole?
5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole has a molecular weight of 1877.54 g/mol, XLogP of 13.81, 10 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(16-bromo-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)-3-methyl-1,2,4-oxadiazole;5-[14-methoxy-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;3-methyl-5-(16-phenyl-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;2-[16-(trifluoromethoxy)-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]-1,3-oxazole;2-[16-(trifluoromethyl)-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]-1,3-oxazole is sourced from PubChem (CID 159294129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).