34274 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 17 17 8 7 7 7 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 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 24 24 15 17 6 22 8 11 9 12 12 31 8 9 13 10 14 15 16 12 25 26 17 27 18 28 19 20 29 18 30 21 32 21 33 34 23 35 36 24 37 38 39 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 8.7342 10.269 4.2358 5.8481 6.8231 5.2246 7.6049 6.8231 7.6049 7.0456 5.4142 5.8481 8.4988 8.4988 8.0012 6.3125 9.4049 9.4049 8.2237 6.535 7.4906 3.6123 2.6235 2 4.9295 4.9295 8.4917 8.4917 5.7201 9.9406 5.4512 8.8161 6.0806 7.6286 3.4149 4.1568 2.397 1.3869 2.2265 1.163 0.4742 -2.0837 0.351 -1.6734 -2.2327 -0.0499 0.5735 -1.05 1.5485 -0.5499 -1.4509 0.4847 -1.5846 1.8432 2.2286 -0.0291 -1.0708 2.8182 3.2036 3.4983 -2.8655 -2.7165 -3.4983 -0.1634 -0.9365 1.1047 -2.2046 2.0459 -1.3828 -2.8099 3.0009 3.6253 4.1028 -3.4532 -3.162 -2.1394 -3.4059 -4.0755 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 10 13 14 15 16 17 19 20 9 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000060000000000000000000000000000000000306000000400000000014000001E02140000000C0AE1982631C082500000A003266264008200012007002888003066980864A281939180200060900008C8071080C00E00004020000300000000804000060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-allyloxy-7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-5-(2-chlorophenyl)-<I>N</I>-prop-2-enoxy-3<I>H</I>-1,4-benzodiazepin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloranyl-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 allyloxy-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTMPGSXFUXZBDK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.0592175 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15Cl2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.0592175 24 0 0 0 0 0 0 0 1 -1