10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C187H154F12N16 — CID 162229864

IUPAC10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(F)F.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(F)(F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)nc3c4ccccc4c4c(C)ccc(c4n23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(F)(F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(F)(F)C4(C)C
InChIInChI=1S/2C28H26N2.C26H20F2N2.C25H18F2N2.4C20H16F2N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-15-13-14-19-22-20(15)17-11-7-8-12-18(17)24-29-21(16-9-5-4-6-10-16)23(30(22)24)26(27,28)25(19,2)3;1-24(2)19-14-8-13-17-16-11-6-7-12-18(16)23-28-20(15-9-4-3-5-10-15)22(25(24,26)27)29(23)21(17)19;4*1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h2*6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3;4*4-10H,1-3H3/i1D3,4D3;4D3;;;1D3,10D;10D;1D3;
InChIKeyZVGVWDYPQFXDMG-YOHUPNFISA-N
MW2870.48 g/mol
LogP49.39
Rot. Bonds9

About 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 162229864) has the molecular formula C187H154F12N16 and a molecular weight of 2870.48 g/mol. Its IUPAC name is 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID162229864
Molecular FormulaC187H154F12N16
Molecular Weight2870.48 g/mol
Exact Mass2868.34
IUPAC Name10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(F)F.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(F)(F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)nc3c4ccccc4c4c(C)ccc(c4n23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(F)(F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(F)(F)C4(C)C
InChIInChI=1S/2C28H26N2.C26H20F2N2.C25H18F2N2.4C20H16F2N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-15-13-14-19-22-20(15)17-11-7-8-12-18(17)24-29-21(16-9-5-4-6-10-16)23(30(22)24)26(27,28)25(19,2)3;1-24(2)19-14-8-13-17-16-11-6-7-12-18(16)23-28-20(15-9-4-3-5-10-15)22(25(24,26)27)29(23)21(17)19;4*1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h2*6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3;4*4-10H,1-3H3/i1D3,4D3;4D3;;;1D3,10D;10D;1D3;
InChIKeyZVGVWDYPQFXDMG-YOHUPNFISA-N
XLogP49.39
TPSA138.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002870.48
LogP ≤ 549.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 162229864) is 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is CC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(F)F.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(F)(F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)nc3c4ccccc4c4c(C)ccc(c4n23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ncc(n13)C(F)(F)C2(C)C.[2H]c1nc2c3ccccc3c3c(C([2H])([2H])[2H])ccc4c3n2c1C(F)(F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(F)(F)C4(C)C.
What is the InChIKey of 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is ZVGVWDYPQFXDMG-YOHUPNFISA-N. The full InChI is InChI=1S/2C28H26N2.C26H20F2N2.C25H18F2N2.4C20H16F2N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-15-13-14-19-22-20(15)17-11-7-8-12-18(17)24-29-21(16-9-5-4-6-10-16)23(30(22)24)26(27,28)25(19,2)3;1-24(2)19-14-8-13-17-16-11-6-7-12-18(16)23-28-20(15-9-4-3-5-10-15)22(25(24,26)27)29(23)21(17)19;4*1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h2*6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3;4*4-10H,1-3H3/i1D3,4D3;4D3;;;1D3,10D;10D;1D3;.
What are the key properties of 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 2870.48 g/mol, XLogP of 49.39, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-deuterio-12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13-dimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12-difluoro-13,13-dimethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12-difluoro-13,13,17-trimethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-10-phenyl-12-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-10-phenyl-12,17-bis(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 162229864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).