65875 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 8 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 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 13 22 14 23 4 9 12 21 41 42 7 8 10 9 11 12 24 25 15 13 26 14 27 16 14 17 18 28 29 30 19 31 20 32 21 33 21 34 35 36 37 38 39 40 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 7.0444 7.0444 2.6235 2.1896 4.4885 4.3802 4.3802 3.5984 3.5984 5.2742 5.2742 2.6235 6.1803 6.1803 3.8209 2 4.7765 3.0879 4.999 3.3104 4.266 7.0405 7.9123 4.0832 3.3294 5.267 5.267 2.4847 1.6134 1.5153 5.231 2.4954 5.5915 2.8559 7.6605 7.0381 6.4205 8.2202 8.4504 7.6044 4.034 5.081 2.7345 0.6862 0.8094 1.7104 -3.3128 2.2104 1.2104 2.8339 0.5869 2.745 0.6757 2.6114 2.2312 1.1896 -0.388 3.3932 -0.6828 -1.0682 -1.6577 -2.0431 -2.3379 3.7345 1.1829 3.2204 3.3925 3.365 0.0558 3.7798 3.8779 3.0066 -0.2611 -0.8855 -1.8405 -2.4648 3.7369 4.3545 3.7321 0.6448 1.4908 1.721 -3.7345 -3.4956 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 11 13 15 15 17 18 19 20 7 10 11 13 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306000000400000000014000001E00180000000C0C81980232C680400400A0032462400082080020220008880036EC980D26A284B19B80302264D0110AE80790C0F00EA8000100001040005000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7,8-dimethoxy-4-methyl-5<I>H</I>-2,3-benzodiazepin-1-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WWQDEXGFYVSTCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.147726857 23 0 0 0 0 0 0 0 1 -1