60192902 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 8 8 8 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 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 28 28 28 10 15 42 23 28 7 8 10 16 7 8 14 29 15 30 16 31 10 11 12 32 13 33 34 13 35 36 37 38 17 18 39 40 19 20 21 41 22 43 23 24 22 44 45 25 26 46 27 47 27 48 49 50 51 52 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 6 7 14 8 29 2 1 7 4 15 6 30 2 1 8 4 16 6 31 2 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 4.5981 3.257 2.866 5.4641 8.1712 5.4641 4.757 6.1712 6.3301 5.4641 7.296 6.589 7.5549 5.4641 3.757 7.1712 4.5981 6.3301 4.5981 3.732 6.3301 5.4641 2.866 3.732 2 2.866 2 2 6.2494 4.5197 6.4085 6.411 7.1356 7.8949 6.7494 5.9901 8.1538 7.7153 3.1744 3.8647 6.8671 2.637 4.0611 6.8671 5.4641 4.269 1.4631 2.866 1.4631 1.69 1.4631 2.31 2.4741 1.1331 -2.9401 0.9741 0.267 -0.4401 0.267 0.267 2.4741 1.9741 2.2153 3.4401 3.1812 -1.4401 0.267 0.267 -1.9401 -1.9401 -2.9401 -1.4401 -2.9401 -3.4401 -1.9401 -0.4401 -1.4401 0.0599 -0.4401 -3.4401 -0.7654 0.8398 0.8398 1.8594 1.6164 2.0549 4.0389 3.6005 3.0208 3.7801 0.055 -0.3435 -1.6301 1.1331 -3.2501 -3.2501 -4.0601 -0.1301 -1.7501 0.6799 -0.1301 -2.9031 -3.7501 -3.977 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 14 14 17 18 19 20 20 21 23 24 25 26 29 15 16 17 18 19 21 22 23 24 22 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000788000000000306000000000000000014000001E00000800000D2CE198063206830006009806215210000208002020000888010E08880EB63284B11B84702024C61198A80FB8C0F00E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>,4<I>R</I>)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R)-1-cyclobutylcarbonyl-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R)-1-(cyclobutanecarbonyl)-3-[2-(2-methoxyphenyl)phenyl]-4-methylol-azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O3/c1-28-21-12-5-4-10-17(21)16-9-2-3-11-18(16)22-19(13-24)25(20(22)14-26)23(27)15-7-6-8-15/h2-5,9-12,15,19-20,22,26H,6-8,14H2,1H3/t19-,20-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QTSZKQFQUHEWSD-ONTIZHBOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CCC4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2=CC=CC=C2[C@@H]3[C@@H](N([C@H]3C#N)C(=O)C4CCC4)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.17869263 28 3 3 0 0 0 0 0 1 -1