115237 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 9 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 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 3 4 5 5 5 6 6 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 25 26 27 27 28 28 28 29 29 30 30 31 7 26 19 56 24 12 13 14 18 22 24 15 22 25 10 11 15 32 12 33 34 13 35 36 37 38 39 40 16 41 42 23 17 43 44 24 25 20 45 46 21 22 47 21 48 49 50 51 26 27 28 29 30 52 53 54 55 31 57 31 58 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 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 1 2 1 1 1 2 1 1 1 1 2 1 1 1 19 3 21 22 47 3 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 14.5715 11.8031 2.9176 4.666 8.1301 3.8 10.8313 4.666 9.8622 8.9962 9.8622 8.1301 8.9962 7.2641 10.7282 6.3981 5.5321 2.9061 2.9061 2 2 3.8 11.636 4.666 5.5321 12.3038 11.9467 6.3981 13.2823 12.9252 13.593 9.8622 8.5976 9.3947 10.4728 10.0742 7.5196 7.9181 9.3947 8.5976 7.6626 6.8656 5.9996 6.7966 2.5124 3.3107 3.4471 1.3891 1.7909 1.7909 1.3891 11.5326 6.7081 6.935 6.0881 2.3843 13.6964 13.1178 -0.8027 -3.0244 2.7082 -1.3264 -0.3264 0.1736 -2.8152 1.6736 -1.3264 -1.8264 -0.3264 -1.3264 0.1736 0.1736 -1.8264 -0.3264 0.1736 -0.3611 1.7082 0.1528 1.1944 1.1736 -1.4213 -0.3264 1.1736 -2.1656 -0.4708 1.6736 -1.9594 -0.2646 -1.0089 -1.9464 -2.3014 -2.3014 -0.4341 0.2562 -1.2188 -1.909 0.6485 0.6485 0.6485 0.6485 -0.8014 -0.8014 -0.8401 -0.8309 2.011 0.2588 -0.4309 1.7781 1.0883 -0.0093 1.1366 1.9836 2.2105 3.0244 -2.4209 0.3247 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 2 2 6 6 7 8 8 15 17 17 19 23 23 26 27 29 30 7 26 22 24 15 22 25 23 24 25 3 26 27 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 764 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C588100000000005881F000001F00040800000D1CE19E0E3386D3100200A903A77276048200012420002998213E4CDA0A36BA809D9384718066C61998C9C7BCC8E08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(6-fluoroindoxazen-3-yl)piperidino]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMXMIIMHBWHSKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.20671890 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27FN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.20671890 31 1 0 1 0 0 0 0 1 -1