60795 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 17 17 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 25 26 27 28 28 29 17 23 16 22 30 8 9 12 10 11 14 21 30 57 10 31 32 11 33 34 35 36 37 38 13 39 40 15 41 42 17 18 16 43 44 45 46 23 24 47 20 21 28 25 48 49 26 26 29 27 27 52 30 50 51 53 55 29 54 56 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 4.5961 2.8602 10.6718 15.9339 6.3397 4.6038 14.2019 6.3359 5.4756 5.4679 4.6077 7.2077 8.0718 3.7359 8.9397 9.8038 3.732 2.8718 13.3359 14.2019 13.3359 11.5358 2.8641 2.0038 15.0679 12.4419 2 12.4419 11.5358 15.0679 6.9469 6.5457 5.0789 5.876 5.8646 5.0676 3.9967 4.3979 6.811 7.608 8.4685 7.6714 8.543 9.3401 10.2005 9.4034 2.8742 14.6004 13.8034 15.6785 15.28 1.4681 12.4491 12.4491 1.4619 11.0001 14.2019 1.5396 2.5329 -1.937 -1.9129 -1.4537 -0.4604 -1.9129 -0.4537 -1.9571 0.0429 -1.4604 -1.9504 -1.447 0.0362 -1.9437 -1.4404 1.0362 -0.4671 -0.4129 0.0871 -1.4129 -1.4337 1.5329 0.0296 -0.4129 -1.9476 1.0296 0.1218 -0.3921 -1.4129 -0.559 0.1297 -2.4336 -2.4305 0.5194 0.5163 -1.3551 -2.0438 -2.4269 -2.4238 -0.9706 -0.9736 -2.4202 -2.4171 -0.9639 -0.967 -1.0871 0.5621 0.5621 -0.5205 0.1697 -0.2825 -2.5675 0.7417 1.3375 -0.08 -2.5329 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 18 19 19 21 22 22 23 24 28 17 18 23 24 21 28 26 26 29 27 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000600000000000000000000000000000000003C7881000000000000B14000001E02100000000C0EE1982630C683C00400880225525000820800212700088A410E6E880C6632C5B39BD63828E6D419C8E807B8D9A39E20000002020200144000000404040028000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[4-(2,3-dichlorophenyl)piperazino]butoxy]-3,4-dihydrocarbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CEUORZQYGODEFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.1480325 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27Cl2N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.1480325 30 0 0 0 0 0 0 0 1 -1