53300142 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 11 12 9 10 6 8 10 9 16 36 7 9 30 11 14 13 31 32 12 15 33 34 19 20 17 35 18 37 21 38 39 18 40 41 22 42 23 43 25 26 24 44 24 45 46 27 47 28 48 29 49 29 50 51 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 4 7 9 30 3 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 6.5649 6.0544 4.1561 5.59 7.743 6.5649 7.3467 4.9665 6.7874 5.1561 7.3467 5.59 3.9777 8.2407 8.2407 7.9655 9.1468 9.1468 3.3542 3.6123 8.9211 2.3653 2.6235 2 9.1436 9.6542 10.0992 10.6097 10.8322 6.1265 5.511 4.769 4.9855 5.59 8.2335 8.1975 8.2335 7.8884 7.3463 9.6825 9.6825 3.5807 3.9989 1.9788 2.397 1.3869 8.6891 9.5162 10.2372 11.0642 11.4247 -3.028 0.8741 -1.9045 -1.0036 0.4886 -0.781 -1.4045 -0.2217 0.1939 -1.9045 -2.4045 -2.8055 -0.3708 -0.8699 -2.9392 1.4636 -1.3837 -2.4253 0.4111 -1.3016 1.7583 0.262 -1.4507 -0.6689 2.7333 1.0782 3.028 1.3729 2.3478 -0.3426 0.0748 0.366 -2.9435 -3.4255 -0.2499 0.0669 -3.5591 2.0788 1.4945 -1.0716 -2.7374 0.9882 -1.7864 0.7468 -2.0278 -0.7613 3.155 0.4737 3.6325 0.9512 2.5306 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 11 13 13 14 15 17 19 20 21 21 22 23 25 26 27 28 9 11 14 15 19 20 17 18 18 22 23 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B30000000000000000000000000000000000000003060C0000580000000015000001E00100000000C2CE19806300683C00400880221521002820800202000088881CE0C880E663284B53F973828E6D61198A807BAC8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dibenzyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-N,4-bis(phenylmethyl)-5H-1,4-benzoxazepine-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,4-dibenzyl-3-oxo-5<I>H</I>-1,4-benzoxazepine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dibenzyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxidanylidene-N,4-bis(phenylmethyl)-5H-1,4-benzoxazepine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dibenzyl-3-keto-5H-1,4-benzoxazepine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22N2O3/c27-22-17-29-21-14-8-7-13-20(21)23(26(22)16-19-11-5-2-6-12-19)24(28)25-15-18-9-3-1-4-10-18/h1-14,23H,15-17H2,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMOIZHIDVVHVMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)N(C(C2=CC=CC=C2O1)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)N(C(C2=CC=CC=C2O1)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.16304257 29 1 0 1 0 0 0 0 1 -1