2137206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 12 12 12 13 13 14 15 15 16 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 30 31 31 32 32 32 33 30 16 20 17 21 7 11 12 6 10 14 8 13 10 15 10 11 14 34 19 35 36 16 37 18 17 38 17 22 23 26 27 21 39 40 41 42 24 43 28 44 25 29 28 32 30 45 31 46 47 48 49 50 33 33 51 52 53 54 55 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8.1117 2.9061 2.9061 6.426 6.6361 7.6651 5.5321 5.5321 7.3321 6.426 7.3321 6.4144 4.666 8.0944 4.666 3.8 3.8 9.0744 7.2746 2 2 9.7365 9.3924 10.7166 11.0346 7.2631 8.1464 10.3725 11.3787 8.1232 9.0066 12.0147 8.995 7.8678 5.8051 6.1957 4.666 4.666 1.3891 1.7909 1.7909 1.3891 9.5394 8.9819 6.7226 8.1535 10.5696 11.8433 11.7892 10.914 9.547 11.8915 12.6223 12.1378 9.5283 -3.6888 0.331 2.4003 0.331 3.4142 3.5295 0.8657 1.8657 1.8865 2.4003 0.8449 -0.6689 0.3657 2.5872 2.3657 0.8657 1.8657 2.3886 -1.1789 0.8449 1.8865 3.138 1.4405 2.9393 1.9912 -2.1788 -0.689 1.2418 3.6888 -2.6888 -1.1989 1.7926 -2.1989 0.5328 -0.5542 -1.249 -0.2543 2.9857 0.9509 0.2612 2.4702 1.7804 3.7258 0.9758 -2.4826 -0.069 0.654 3.2783 4.1534 4.0992 -0.8952 1.1849 1.6694 2.4002 -2.5151 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 8 8 9 9 13 15 16 18 18 19 19 22 23 24 25 26 27 30 31 7 11 6 10 14 8 13 10 15 11 14 16 17 17 22 23 26 27 24 28 25 28 30 31 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003C68C1020000000058B1D400001F00080000000C0CE19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807B0D0F30EE040030200124000C080060400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,15</SUP>]heptadeca-1,3(8),9,11,13,15-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-(3,4-dimethylphenyl)-17-(3-fluorobenzyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H22FN3O2/c1-16-6-7-19(10-17(16)2)26-22-15-31(14-18-4-3-5-20(28)11-18)23-13-25-24(32-8-9-33-25)12-21(23)27(22)30-29-26/h3-7,10-13,15H,8-9,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NULDXMNMAZMYAM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.16960512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC5=C(C=C43)OCCO5)CC6=CC(=CC=C6)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC5=C(C=C43)OCCO5)CC6=CC(=CC=C6)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.16960512 33 0 0 0 0 0 0 0 1 -1