6450479 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 8 8 8 8 7 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32 32 32 33 33 34 62 35 63 34 35 9 11 14 12 23 24 15 16 14 26 10 36 37 12 38 39 13 17 40 41 15 18 16 19 22 20 42 21 43 27 28 21 44 45 25 46 47 48 49 50 51 52 26 53 54 29 55 30 56 31 57 31 58 59 33 34 60 35 61 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 32 34 60 33 61 35 2 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 13.8391 9.5089 12.973 10.375 3.4747 5.2068 3.9748 5.1283 3.4747 4.3408 2.5738 4.3407 2.3513 4.3757 2.9747 4.5982 1.8212 1.3608 2.5409 0.8235 0.5917 5.5887 5.2068 6.0728 6.3578 6.1259 3.1042 1.5437 2.6703 1.1098 1.6731 12.107 11.241 12.973 10.375 2.8642 3.2627 4.9513 4.5528 3.7302 4.1287 1.9662 1.2298 0.3707 0 5.7197 4.5868 5.2068 5.8268 6.3828 6.6097 5.7628 6.9495 6.5788 3.7225 1.1944 3.0196 0.4915 1.4041 12.107 11.241 14.376 8.972 4.7861 5.2861 6.2861 3.7861 4.62 1.62 6.8106 4.3337 3.62 3.12 5.0539 2.12 6.0288 5.0539 6.8107 6.0288 4.3337 6.3512 7.7116 4.6331 5.6486 6.3511 0.62 2.12 5.6486 4.633 8.5379 7.7864 9.4388 8.6873 9.5136 4.7861 5.2861 5.2861 4.7861 3.7277 3.0374 3.0123 3.7026 2.2277 1.5374 3.7309 6.9572 4.2096 5.8336 6.9572 0.62 0 0.62 1.5831 2.43 2.6569 5.8336 4.2096 8.4915 7.2741 9.9511 8.7337 10.0722 4.1661 5.9061 5.0961 4.9761 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 14 16 17 18 19 19 20 22 25 27 28 29 30 14 26 13 17 18 16 22 20 21 27 28 21 25 26 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB8000000000000000000000000000000000000003C608000040000000001D000001E00000800000C08C19A043FF893081200A80336F76C0082802931122009D8203874D88864E2C0D991943008688002C8D9A71080C00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;N,N-dimethyl-3-(6-phenyl-11-pyrido[2,3-b][1,4]benzodiazepinyl)-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;<I>N</I>,<I>N</I>-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propyl]amine;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 USQAILMOWHOBTK-WLHGVMLRSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.21105539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.21105539 35 0 0 0 1 1 0 0 2 -1