18577588 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 17 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 13 20 21 6 7 8 12 21 39 12 13 28 9 29 30 10 31 32 11 33 34 11 14 15 35 36 16 17 37 18 38 19 40 18 41 42 20 43 44 22 23 24 25 45 26 46 27 47 27 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 6 4 12 13 28 3 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 10.7282 7.3686 6.3981 5.5321 7.2641 6.3981 5.5321 4.666 4.666 3.8 3.8 6.3981 7.2641 2.9061 2.9061 8.1777 2 2 8.8468 8.3468 7.2641 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 5.8612 6.1426 5.7441 4.2675 5.0646 5.0646 4.2675 5.7875 6.186 2.9132 2.9132 7.801 8.3066 1.4643 1.4643 9.4634 8.599 7.5932 8.9962 8.9962 10.3991 -3.2673 2.7272 -1.7673 1.7327 -0.2673 1.2327 2.7327 1.2327 3.2327 1.7327 2.7327 0.2327 1.7327 1.198 3.2673 1.3259 1.7118 2.7535 2.0691 2.9351 -1.2673 -1.7673 -2.7673 -1.2673 -3.2673 -1.7673 -2.7673 0.9227 2.625 3.3153 0.7577 0.7577 3.7076 3.7076 0.3403 -0.3499 0.578 3.8873 0.0427 0.7195 1.3998 3.0656 2.0043 3.5015 -3.0773 -0.6473 -3.8873 -1.4573 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 10 10 11 13 14 15 16 17 19 22 22 23 24 25 26 13 20 12 11 14 15 16 17 18 19 18 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000400000000000000000000000001200000003C6080000000000000B1D000001E02100000000C2EE19826300483C004408802A95290008208002425000888818E0EC80E663A85B73B973928E6D61198A98798D9839E84000000001000000800000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furyl)ethyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furanyl)ethyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-<I>N</I>-[2-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furyl)ethyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21ClN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNQBCFSCRJLKMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.1291556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC2=CC=CC=C21)C(CNC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC2=CC=CC=C21)C(CNC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.1291556 27 1 0 1 0 0 0 0 1 -1