5265 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 9 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 12 22 7 13 15 10 11 14 12 13 40 8 9 12 10 30 31 11 32 33 34 35 36 37 38 39 16 41 42 17 18 19 43 44 20 45 21 46 22 47 48 23 49 23 50 24 51 25 26 27 52 28 53 29 54 29 55 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 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 50 51 52 53 54 55 2 11.2788 6.5 11.5878 9 12.5388 11 10.5 10.5 9.5 9.5 11.5878 12.5388 8 11.2788 7.5 11.9479 10.3006 6.5 11.6389 9.9916 6 10.6607 5 4.5 4.5 3.5 3.5 3 11.0826 10.3923 10.3923 11.0826 9.6077 8.9174 8.9174 9.6077 13.1554 12.6677 13.0404 8.1077 7.4174 7.3923 8.0826 12.5544 9.8858 6.6077 5.9174 12.0537 9.3852 10.4691 4.81 4.81 3.19 3.19 -2.2641 -2.2921 -3.1301 0.277 -0.5321 -1.0321 -0.5321 0.334 -1.3981 0.334 -1.3981 -1.3411 -0.0321 -0.5321 1.228 -1.3981 1.9712 1.4359 -1.3981 2.9222 2.387 -2.2641 3.1301 -2.2641 -3.1301 -1.3981 -3.1301 -1.3981 -2.2641 0.546 0.9446 -2.0087 -1.6101 0.9446 0.546 -1.6101 -2.0087 -0.0969 0.5744 -1.3965 0.0785 -0.32 -2.0087 -1.6101 1.8423 0.9752 -0.7875 -1.186 3.383 2.5159 3.7198 -3.6671 -0.8611 -3.6671 -0.8611 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 18 20 21 24 24 25 26 27 28 17 18 20 21 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003C6080000000000000014000001F00100000000C8CC1980C31C083C000008802A55250008200002502000888818864C8886032C0D5B1942108688302C8C9A71C88808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DKGZKTPJOSAWFA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.20090524 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.20090524 29 0 0 0 0 0 0 0 1 -1