12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C126H121Cl8F8N31O10 — CID 167534359

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H32Cl2F2N8O2.C32H31Cl2F2N7O3.C31H28Cl2F2N8O3.C31H30Cl2F2N8O2/c1-7-20(45)42-11-16(5)43-17(13-42)12-41(6)29-22-30(39-27(24(29)36)21-23(35)18(33)10-19(34)25(21)37)44(32(46)40-31(22)43)28-15(4)8-9-38-26(28)14(2)3;1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(24(29)36)21-23(35)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3;1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3/h7-10,14,16-17H,1,11-13,37H2,2-6H3;6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3;6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3
InChIKeyAJLPVHMIMRYFQM-UHFFFAOYSA-N
MW2665.17 g/mol
LogP21.38
Rot. Bonds16

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 167534359) has the molecular formula C126H121Cl8F8N31O10 and a molecular weight of 2665.17 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
PubChem CID167534359
Molecular FormulaC126H121Cl8F8N31O10
Molecular Weight2665.17 g/mol
Exact Mass2659.73
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H32Cl2F2N8O2.C32H31Cl2F2N7O3.C31H28Cl2F2N8O3.C31H30Cl2F2N8O2/c1-7-20(45)42-11-16(5)43-17(13-42)12-41(6)29-22-30(39-27(24(29)36)21-23(35)18(33)10-19(34)25(21)37)44(32(46)40-31(22)43)28-15(4)8-9-38-26(28)14(2)3;1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(24(29)36)21-23(35)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3;1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3/h7-10,14,16-17H,1,11-13,37H2,2-6H3;6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3;6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3
InChIKeyAJLPVHMIMRYFQM-UHFFFAOYSA-N
XLogP21.38
TPSA485.77 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms183
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002665.17
LogP ≤ 521.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 167534359) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The InChIKey is AJLPVHMIMRYFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F2N8O2.C32H31Cl2F2N7O3.C31H28Cl2F2N8O3.C31H30Cl2F2N8O2/c1-7-20(45)42-11-16(5)43-17(13-42)12-41(6)29-22-30(39-27(24(29)36)21-23(35)18(33)10-19(34)25(21)37)44(32(46)40-31(22)43)28-15(4)8-9-38-26(28)14(2)3;1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(24(29)36)21-23(35)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3;1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3/h7-10,14,16-17H,1,11-13,37H2,2-6H3;6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3;6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 2665.17 g/mol, XLogP of 21.38, 16 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 167534359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).