7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide

C161H184F2N32O12S3 — CID 159726308

IUPAC7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide
SMILESCC(=O)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)CN(S(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1C(=O)C(C)(C)Oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)COc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1c2cc3c4c([nH]c3cc2C(C)(C)S1(=O)=O)-c1n[nH]c(C)c1CCC4.CCN1c2cc3c4c([nH]c3cc2C(CC)(CC)S1(=O)=O)-c1n[nH]c(C)c1CCC4
InChIInChI=1S/C22H28N4O2S.C21H24N4O2.C21H26N4.C20H24N4O2S.C20H22N4O.C19H18F2N4O.C19H22N4O2S.C19H20N4O2/c1-5-22(6-2)17-12-18-16(11-19(17)26(7-3)29(22,27)28)15-10-8-9-14-13(4)24-25-21(14)20(15)23-18;1-5-25-16-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-15(14)10-17(16)27-21(3,4)20(25)26;1-12(2)25-11-21(3,4)16-9-17-15(8-18(16)25)14-7-5-6-13-10-22-24-19(13)20(14)23-17;1-5-24-17-9-14-13-8-6-7-12-11(2)22-23-19(12)18(13)21-16(14)10-15(17)20(3,4)27(24,25)26;1-11(25)24-10-20(2,3)15-8-16-14(7-17(15)24)13-6-4-5-12-9-21-23-18(12)19(13)22-16;1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26;1-19(2)10-23(26(3,24)25)16-7-13-12-6-4-5-11-9-20-22-17(11)18(12)21-15(13)8-14(16)19;1-3-23-15-7-13-12-6-4-5-11-10(2)21-22-19(11)18(12)20-14(13)8-16(15)25-9-17(23)24/h11-12,23H,5-10H2,1-4H3,(H,24,25);9-10,22H,5-8H2,1-4H3,(H,23,24);8-10,12,23H,5-7,11H2,1-4H3,(H,22,24);9-10,21H,5-8H2,1-4H3,(H,22,23);7-9,22H,4-6,10H2,1-3H3,(H,21,23);6-9,23H,3-5H2,1-2H3,(H,22,24);7-9,21H,4-6,10H2,1-3H3,(H,20,22);7-8,20H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyNARHBAFKVWICSL-UHFFFAOYSA-N
MW2893.65 g/mol
LogP30.52
Rot. Bonds9

About 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide

7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide (PubChem CID 159726308) has the molecular formula C161H184F2N32O12S3 and a molecular weight of 2893.65 g/mol. Its IUPAC name is 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide.

Molecular Properties

Compound Name7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide
PubChem CID159726308
Molecular FormulaC161H184F2N32O12S3
Molecular Weight2893.65 g/mol
Exact Mass2891.39
IUPAC Name7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide
SMILESCC(=O)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)CN(S(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1C(=O)C(C)(C)Oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)COc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1c2cc3c4c([nH]c3cc2C(C)(C)S1(=O)=O)-c1n[nH]c(C)c1CCC4.CCN1c2cc3c4c([nH]c3cc2C(CC)(CC)S1(=O)=O)-c1n[nH]c(C)c1CCC4
InChIInChI=1S/C22H28N4O2S.C21H24N4O2.C21H26N4.C20H24N4O2S.C20H22N4O.C19H18F2N4O.C19H22N4O2S.C19H20N4O2/c1-5-22(6-2)17-12-18-16(11-19(17)26(7-3)29(22,27)28)15-10-8-9-14-13(4)24-25-21(14)20(15)23-18;1-5-25-16-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-15(14)10-17(16)27-21(3,4)20(25)26;1-12(2)25-11-21(3,4)16-9-17-15(8-18(16)25)14-7-5-6-13-10-22-24-19(13)20(14)23-17;1-5-24-17-9-14-13-8-6-7-12-11(2)22-23-19(12)18(13)21-16(14)10-15(17)20(3,4)27(24,25)26;1-11(25)24-10-20(2,3)15-8-16-14(7-17(15)24)13-6-4-5-12-9-21-23-18(12)19(13)22-16;1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26;1-19(2)10-23(26(3,24)25)16-7-13-12-6-4-5-11-9-20-22-17(11)18(12)21-15(13)8-14(16)19;1-3-23-15-7-13-12-6-4-5-11-10(2)21-22-19(11)18(12)20-14(13)8-16(15)25-9-17(23)24/h11-12,23H,5-10H2,1-4H3,(H,24,25);9-10,22H,5-8H2,1-4H3,(H,23,24);8-10,12,23H,5-7,11H2,1-4H3,(H,22,24);9-10,21H,5-8H2,1-4H3,(H,22,23);7-9,22H,4-6,10H2,1-3H3,(H,21,23);6-9,23H,3-5H2,1-2H3,(H,22,24);7-9,21H,4-6,10H2,1-3H3,(H,20,22);7-8,20H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyNARHBAFKVWICSL-UHFFFAOYSA-N
XLogP30.52
TPSA570.84 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002893.65
LogP ≤ 530.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide with MolForge

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What is the IUPAC name of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide?
The IUPAC name of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide (CID 159726308) is 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide.
What is the SMILES notation for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide?
The canonical SMILES for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide is CC(=O)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC(C)N1CC(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CC1(C)CN(S(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCN1C(=O)C(C)(C)Oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)COc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1c2cc3c4c([nH]c3cc2C(C)(C)S1(=O)=O)-c1n[nH]c(C)c1CCC4.CCN1c2cc3c4c([nH]c3cc2C(CC)(CC)S1(=O)=O)-c1n[nH]c(C)c1CCC4.
What is the InChIKey of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide?
The InChIKey is NARHBAFKVWICSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.C21H24N4O2.C21H26N4.C20H24N4O2S.C20H22N4O.C19H18F2N4O.C19H22N4O2S.C19H20N4O2/c1-5-22(6-2)17-12-18-16(11-19(17)26(7-3)29(22,27)28)15-10-8-9-14-13(4)24-25-21(14)20(15)23-18;1-5-25-16-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-15(14)10-17(16)27-21(3,4)20(25)26;1-12(2)25-11-21(3,4)16-9-17-15(8-18(16)25)14-7-5-6-13-10-22-24-19(13)20(14)23-17;1-5-24-17-9-14-13-8-6-7-12-11(2)22-23-19(12)18(13)21-16(14)10-15(17)20(3,4)27(24,25)26;1-11(25)24-10-20(2,3)15-8-16-14(7-17(15)24)13-6-4-5-12-9-21-23-18(12)19(13)22-16;1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26;1-19(2)10-23(26(3,24)25)16-7-13-12-6-4-5-11-9-20-22-17(11)18(12)21-15(13)8-14(16)19;1-3-23-15-7-13-12-6-4-5-11-10(2)21-22-19(11)18(12)20-14(13)8-16(15)25-9-17(23)24/h11-12,23H,5-10H2,1-4H3,(H,24,25);9-10,22H,5-8H2,1-4H3,(H,23,24);8-10,12,23H,5-7,11H2,1-4H3,(H,22,24);9-10,21H,5-8H2,1-4H3,(H,22,23);7-9,22H,4-6,10H2,1-3H3,(H,21,23);6-9,23H,3-5H2,1-2H3,(H,22,24);7-9,21H,4-6,10H2,1-3H3,(H,20,22);7-8,20H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide?
7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide has a molecular weight of 2893.65 g/mol, XLogP of 30.52, 9 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-methylsulfonyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;7,7-dimethyl-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene;1-(7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethanone;5-ethyl-17-methyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5-ethyl-7,7,16-trimethyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide;5-ethyl-7,7,17-trimethyl-8-oxa-5,12,15,16-tetrazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaen-6-one;5,7,7-triethyl-16-methyl-6λ6-thia-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene 6,6-dioxide is sourced from PubChem (CID 159726308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).