150311 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 9 9 8 8 8 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 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 28 28 29 29 27 30 10 14 44 22 51 8 10 13 8 9 10 31 11 32 12 33 34 15 16 14 35 36 17 18 19 37 20 38 21 39 23 40 24 41 25 26 22 42 22 43 27 45 27 46 28 47 29 48 30 49 30 50 1 1 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 9 10 31 1 1 8 6 7 11 32 1 1 14 4 12 19 37 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 2 11.9142 6.7071 10.4142 6.7071 6 7.4142 6.7071 8.4142 6.7071 6.7071 8.9142 5 9.9142 5.8411 7.5731 4.5 4.5 10.4142 5.8411 7.5731 6.7071 3.5 3.5 9.9142 11.4142 3 10.4142 11.9142 11.4142 7.6515 6.1343 8.3066 8.9968 9.0219 8.3316 10.5342 5.3042 8.1101 4.81 4.81 5.3042 8.1101 11.0342 3.19 3.19 9.2942 11.7242 10.1042 12.5342 7.244 0.3435 4.6736 2.0506 0.3435 -4.3636 0.3435 0.3435 -0.3636 0.3435 1.0506 -1.3636 1.2095 0.3435 1.2095 -1.8636 -1.8636 -0.5225 1.2095 2.0755 -2.8636 -2.8636 -3.3636 -0.5225 1.2095 2.9416 2.0755 0.3435 3.8076 2.9416 3.8076 -0.2293 -0.6009 -0.2671 0.1314 1.8201 1.4216 1.2095 -1.5536 -1.5536 -1.0595 1.7464 -3.1736 -3.1736 0.3435 -1.0595 1.7464 2.9416 1.5386 4.3445 2.9416 -4.6736 6 5 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 11 11 13 13 14 15 16 17 18 19 19 20 21 23 24 25 26 28 29 9 11 15 16 17 18 4 20 21 23 24 25 26 22 22 27 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 567 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 2 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 00000371E07A31800000000000000000000000005800000000003060C0000000000000015000001F00000800000D3CE1980E30C6830002008802255250008200002122000888010E6C8808363AC2919384700864C611C8D80798DCE3CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,4<I>S</I>)-1-(4-fluorophenyl)-3-[(3<I>S</I>)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OLNTVTPDXPETLC-XPWALMASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.14894986 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21F2NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.14894986 30 3 3 0 0 0 0 0 1 -1