11947744 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 7 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 4 12 34 3 5 6 8 4 7 18 9 19 10 20 21 12 22 23 11 24 25 13 14 13 26 27 11 28 29 30 31 32 33 15 16 35 17 36 17 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 3 6 5 8 2 1 3 2 7 4 18 2 1 4 1 9 3 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 38 5.1102 4.666 5.5321 5.5321 4.65 4.4629 6.4421 3.8 4.666 5.548 6.4501 4.3793 3.8 2.9061 2.9061 2 2 6.2682 5.9571 4.0408 4.4319 3.8682 5.0546 7.0537 6.6466 5.0646 4.2675 5.147 5.9453 6.6636 7.0601 4.1877 3.7729 5.2391 2.9132 2.9132 1.4643 1.4643 1.2269 -0.2641 0.2359 1.2359 -1.3056 0.1059 -0.2709 0.2359 1.7359 -1.8333 -1.3125 0.9015 1.2359 -0.2987 1.7706 0.2151 1.2568 0.6609 1.9721 -1.1901 -1.886 0.281 0.2911 -0.3723 0.3144 2.2109 2.2109 -2.3062 -2.3093 -1.8946 -1.2017 1.4911 0.7726 1.8333 -0.9187 2.3906 -0.0969 1.5688 6 5 6 8 8 8 8 8 8 2 3 4 8 8 13 14 15 16 5 18 19 13 14 15 16 17 17 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A00000000000000000000000000000000000000003C60C1000000160000F10000001C00100000000F28C11804300082C000008002204200000200002000000888800800880820228091118420002090008888071080C00F80000000001000009000048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,9S,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,9S,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>,9<I>S</I>,10<I>R</I>)-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2,4,6-triene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,9S,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,9S,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,9S,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15-,16+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 INAXVFBXDYWQFN-HRCADAONSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.167399674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC23CCNC(C2C1)CC4=CC=CC=C34 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC[C@]23CCN[C@H]([C@@H]2C1)CC4=CC=CC=C34 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.167399674 17 3 3 0 0 0 0 0 1 -1