53364504 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 24 25 25 25 26 27 27 28 28 29 29 30 7 23 14 20 9 10 13 11 12 14 14 20 17 18 11 31 32 12 33 34 35 36 37 38 15 16 17 19 18 39 22 25 24 40 21 23 27 26 41 28 26 42 43 44 45 46 29 47 30 48 30 49 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 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 8.6069 5.6351 3.8 6.6461 4.666 4.666 5.5321 4.666 5.5321 3.8 5.5321 3.8 4.666 4.666 3.8 5.5321 3.8 5.5321 2.9061 6.4398 7.1069 2.9061 6.6069 2 6.3981 2 8.1069 7.1069 8.6069 8.1069 5.7441 6.1426 3.1894 3.588 6.1426 5.7441 3.588 3.1894 6.069 2.9132 2.9132 1.4643 6.0881 6.935 6.7081 1.4643 8.4169 6.7969 9.2269 4.7323 2.7911 1.8023 0.4187 -1.6977 0.3023 1.8023 -4.6977 -1.1977 -1.1977 -0.1977 -0.1977 -2.6977 1.3023 -3.1977 -3.1977 -4.1977 -4.1977 -2.663 1.3972 2.1342 -4.7323 3.0003 -3.1768 -4.6977 -4.2185 2.1342 3.8663 3.0003 3.8663 -1.7803 -1.09 -1.09 -1.7803 -0.3053 0.385 0.385 -0.3053 -2.8877 -2.043 -5.3523 -2.8648 -5.2346 -5.0077 -4.1607 -4.5305 1.5973 4.4032 3.0003 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 8 13 13 15 15 16 17 19 20 21 21 22 23 24 27 28 29 7 23 20 17 18 15 16 17 19 18 22 24 21 23 27 26 28 26 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C7881000000000058B1F400001E02040000000C0EC19E2433C6F3181000A803257254008280202527202898213E6ED88866F6C1D7D39435486EE733C8C98798C8A08E04000001000A00000800000200140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-2-[4-(2-methyl-4-quinolyl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-2-[[4-(2-methyl-4-quinolinyl)-1-piperazinyl]-oxomethyl]-1,2-benzoxazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-2-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-2-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]-1,2-benzoxazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloranyl-2-[4-(2-methylquinolin-4-yl)piperazin-1-yl]carbonyl-1,2-benzoxazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-2-[4-(2-methyl-4-quinolyl)piperazine-1-carbonyl]indoxazen-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19ClN4O3/c1-14-12-19(16-4-2-3-5-18(16)24-14)25-8-10-26(11-9-25)22(29)27-21(28)17-7-6-15(23)13-20(17)30-27/h2-7,12-13H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NAXIQNNSTBBOOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.1145682 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4C(=O)C5=C(O4)C=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4C(=O)C5=C(O4)C=C(C=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.1145682 30 0 0 0 0 0 0 0 1 -1