71351 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 9 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 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 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 19 20 22 22 23 24 24 26 26 26 27 27 28 28 29 29 30 31 31 31 25 5 18 21 11 12 13 14 21 23 28 20 23 9 10 14 32 11 33 34 12 35 36 37 38 39 40 15 41 42 16 17 43 44 18 19 20 21 22 24 45 26 25 46 27 25 47 48 49 50 29 31 30 51 30 52 53 54 55 56 1 1 1 2 1 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 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 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 54 55 56 14.5715 11.8031 4.666 8.1301 10.8313 3.8 4.666 9.8622 9.8622 8.9962 8.9962 8.1301 7.2641 10.7282 6.3981 11.636 5.5321 12.3038 11.9467 5.5321 4.666 13.2823 3.8 12.9252 13.593 6.3981 2.9061 2.9061 2 2 2.9176 9.8622 10.4728 10.0742 8.5976 9.3947 9.3947 8.5976 7.5196 7.9181 7.6626 6.8656 5.9996 6.7966 11.5326 13.6964 13.1178 6.7081 6.935 6.0881 2.9132 1.4643 1.4643 3.5376 2.9248 2.2977 -0.6446 -2.8663 -1.1683 -0.1683 -2.6571 0.3317 1.8317 -1.1683 -0.1683 -1.6683 0.3317 -1.1683 0.3317 -1.6683 -0.1683 -1.2632 0.3317 -2.0075 -0.3127 1.3317 -0.1683 -1.8013 1.3317 -0.1065 -0.8508 1.8317 1.8663 -0.203 1.3525 0.3109 2.8663 -1.7883 -0.276 0.4143 -2.1433 -2.1433 0.8066 0.8066 -1.0607 -1.7509 0.8066 0.8066 -0.6433 -0.6433 0.1488 -2.2628 0.4828 1.2947 2.1417 2.3686 -0.823 1.6646 -0.0012 2.8591 3.4862 2.8734 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 6 6 6 7 7 14 16 16 17 17 18 19 22 23 24 27 28 29 5 18 14 21 23 28 20 23 16 18 19 20 21 22 24 25 27 25 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 856 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000001600000003C408100000000005881F000001F00040000000D0CC19E0C3386D3100000A903A77676008200012422002998213E4CDA0826BA809D9384318066C61988C9C79CC8E08E00000000000800000000000000100000000000000000 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]-2,9-dimethyl-pyrido[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]-2,9-dimethyl-4-pyrido[1,2-a]pyrimidinone 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]-2,9-dimethylpyrido[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]-2,9-dimethylpyrido[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]-2,9-dimethyl-pyrido[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]-2,9-dimethyl-pyrido[1,2-a]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZZQNEJILGNNOEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.19615422 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25FN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.19615422 31 0 0 0 0 0 0 0 1 -1