54753271 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 56 57 58 59 60 61 62 63 64 65 9 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 21 30 22 31 6 7 8 14 17 19 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 12 15 16 14 45 46 47 48 21 49 22 50 18 23 20 25 20 51 24 22 26 52 28 29 27 53 27 54 55 32 56 33 57 58 59 60 61 62 63 34 64 34 65 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 56 57 58 59 60 61 62 63 64 65 13.3967 2 2 6.3981 10.7263 6.3981 7.2622 5.492 5.492 8.1301 4.5981 4.5981 8.9942 9.8622 3.732 3.732 11.6356 12.3006 10.8255 11.7965 2.866 2.866 11.9499 12.1965 13.2799 12.9292 13.5942 13.1903 11.6029 2 2 13.5903 12.0029 12.9966 7.0089 6.6071 6.8618 7.6589 5.0874 5.8856 5.8856 5.0874 8.5305 7.7334 8.5939 9.3909 10.2625 9.4655 3.732 3.732 10.3624 11.5376 13.6921 13.1241 14.2013 13.5584 10.9867 1.38 2 2.62 2.62 2 1.38 14.2064 11.6348 -3.9528 0.9528 2.9528 1.432 0.9153 2.4736 0.9286 0.9181 2.9874 1.4253 1.4528 2.4528 0.9219 1.4186 0.9528 2.9528 1.3169 0.57 -0.0738 -0.2868 1.4528 2.4528 2.2662 -1.2033 0.7725 2.4686 1.7218 -1.3151 -2.008 -0.0472 3.9528 -2.2316 -2.9245 -3.0363 2.3675 3.0573 0.4552 0.4521 0.4483 0.4391 3.4664 3.4572 1.8987 1.9018 0.4485 0.4455 1.892 1.8951 0.3328 3.5728 -0.4861 2.7293 0.3094 3.0572 1.8473 -0.8162 -1.9387 -0.0472 -0.6672 -0.0472 3.9528 4.5728 3.9528 -2.3009 -3.4234 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 11 11 12 15 16 17 17 18 18 19 21 23 24 24 25 26 28 29 32 33 17 19 12 15 16 21 22 18 23 20 25 20 22 26 28 29 27 27 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1F400001F00000000000C0CC19E0E3EC6F30C1400A0033467440082882031222008D8203EEC980D26E2C4B19B84302A64C011CAE807B0D0F20EA0000100001240004000020000248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)-1-indolyl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1<I>H</I>-isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31FN2O2/c1-33-28-17-22-13-16-31(19-23(22)18-29(28)34-2)14-5-6-15-32-20-26(21-9-11-24(30)12-10-21)25-7-3-4-8-27(25)32/h3-4,7-12,17-18,20H,5-6,13-16,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SAUWBVJOXSKPQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.23695640 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31FN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2CN(CCC2=C1)CCCCN3C=C(C4=CC=CC=C43)C5=CC=C(C=C5)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2CN(CCC2=C1)CCCCN3C=C(C4=CC=CC=C43)C5=CC=C(C=C5)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.23695640 34 0 0 0 0 0 0 0 1 -1