24897857 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 8 8 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 17 18 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 11 13 22 15 22 48 5 11 12 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 13 14 16 15 37 17 17 38 39 19 20 40 41 21 42 43 22 44 45 23 46 47 24 49 50 51 52 53 1 1 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 5.8367 8.2018 6.4786 4.5277 3.5618 2.5089 2 2.3401 3.3253 4.3653 4.8367 5.3367 6.1457 5.4296 6.3779 7.1037 7.2206 8.4032 8.5039 7.4912 9.4159 7.3905 9.5166 10.4285 3.2357 3.9882 1.9041 2.4863 1.479 1.5419 2.215 1.721 3.6712 2.9163 4.9748 4.4114 4.9238 7.601 7.7879 9.0215 8.5555 7.8856 8.3516 6.8729 7.3389 10.0342 9.5682 5.9756 8.8983 9.3643 10.1742 10.994 10.6829 3.6369 -0.191 -0.3654 2.6858 2.1584 2.4785 3.4543 4.5009 4.9912 4.6312 3.6369 2.098 2.6858 1.0605 0.6295 2.2768 1.2418 -2.1808 -3.1757 -1.7706 -3.586 -0.7756 -4.5809 -4.9912 1.6311 1.7084 2.342 1.859 3.7903 3.0365 5.1081 4.5353 5.5057 5.4571 4.7447 5.2495 0.7019 2.6471 0.9918 -2.2264 -1.5798 -3.1301 -3.7767 -1.7249 -2.3716 -3.6316 -2.985 -0.7279 -4.5353 -5.1819 -5.5566 -5.2455 -4.4257 8 8 8 8 8 8 8 8 8 8 1 1 4 4 12 12 13 14 15 16 11 13 11 12 13 14 16 15 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 397 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000012000000030000000000018004801F000001E00100000000C0C81980032C6C2C004408802A5525000820800252200088801066CC80C2632C4B59B863928E4D411C8E987BCD9E39E80400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)heptanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)heptanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)heptanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)heptanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)heptanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6,7,8,9,10,11-hexahydrocycloocta[b]benzofuran-2-yl)enanthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29NO2/c1-2-3-4-9-12-21(23)22-16-13-14-20-18(15-16)17-10-7-5-6-8-11-19(17)24-20/h13-15H,2-12H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPVZMYSJXFFROG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.219829168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(=O)NC1=CC2=C(C=C1)OC3=C2CCCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(=O)NC1=CC2=C(C=C1)OC3=C2CCCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.219829168 24 0 0 0 0 0 0 0 1 -1