9859407 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 7 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 5 9 11 8 10 16 4 5 6 18 7 8 19 20 21 10 22 23 9 14 24 25 12 26 27 13 28 29 13 15 30 31 17 32 17 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 4 5 6 18 1 1 4 3 8 7 19 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 5.518 2.868 4.652 3.786 5.518 4.6681 3.786 2.876 4.652 3.77 6.136 4.6681 5.6561 2.876 3.77 2 2.868 5.3914 3.0532 6.1286 5.7301 5.2772 4.8861 2.2643 2.6714 4.171 3.3727 6.6348 6.5666 5.5087 6.2337 2.3427 3.7724 2.3079 1.4619 1.6921 2.3298 -0.5 2.0484 1 0.5 0.5 2.0415 -0.5 1.0068 -1 2.5693 -1.2784 -2.0415 -2.1486 -1.0068 -2.5693 2.5451 -2.0484 1.4193 0.0693 0.3923 1.0826 1.926 2.6219 1.1082 0.4216 3.0422 3.0452 -1.6466 -0.8323 -2.7509 -2.374 -0.6907 -3.1893 3.0832 2.853 2.007 -2.3564 5 5 8 8 8 8 8 8 3 4 7 7 9 12 14 15 18 19 9 14 12 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07300000000000000000000000000000001600000003C5880000000000058B10000001C00000000000D08C1180432C083000000800224424000820000210000088800084488082022C09191842008608000C8C8071080C00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,7S)-4-methyl-4,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12(16),13-triene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,7S)-4-methyl-4,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12(16),13-triene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,7<I>S</I>)-4-methyl-4,9-diazatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadeca-1(15),12(16),13-triene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,7S)-4-methyl-4,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12(16),13-triene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,7S)-4-methyl-4,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12(16),13-triene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,7S)-4-methyl-4,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12(16),13-triene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20N2/c1-16-7-5-12-9-17-8-6-11-3-2-4-13(15(11)17)14(12)10-16/h2-4,12,14H,5-10H2,1H3/t12-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YASBOGFWAMXINH-TZMCWYRMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2CN3CCC4=C3C(=CC=C4)C2C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@@H]2CN3CCC4=C3C(=CC=C4)[C@@H]2C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.162648646 17 2 2 0 0 0 0 0 1 1