16757880 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 8 8 8 8 8 7 7 7 7 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 11 20 17 24 18 19 24 10 12 27 11 13 15 22 39 40 24 41 42 11 12 25 14 13 26 28 29 16 17 30 16 18 19 31 32 21 22 33 34 35 22 23 36 37 38 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 6 11 12 25 3 1 11 1 10 7 14 2 1 12 6 10 13 26 3 1 14 11 16 17 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 7.106 6.1654 3.3768 4.6338 7.7465 7.7756 5.4879 2.6327 6.3434 7.106 6.297 6.797 5.797 5.9873 4.6852 4.9932 6.5737 3.6756 4.313 8.0195 2.9775 3.2984 2 6.7518 7.5208 6.8617 8.3652 5.8618 5.1905 6.5999 7.0871 7.0052 8.2717 8.5859 7.7673 2.1307 1.3939 1.8693 2.0257 2.8271 6.707 5.7267 1.0891 -0.9906 2.8626 -0.9947 -1.6978 3.008 2.2647 -0.5873 -2.7135 2.2647 1.6769 3.2157 3.2157 0.7322 1.6783 0.7331 -0.0778 1.9083 -0.0476 1.4958 1.1435 0.159 1.3544 -1.8007 1.8039 3.8323 3.1996 3.8323 3.3446 0.8279 -0.4254 0.3675 0.9294 1.748 2.0622 1.9604 1.4851 0.7483 -0.4612 -1.176 -3.2157 -2.7772 3 6 3 3 10 11 12 14 6 1 13 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000016000001620000002C4000000000100040000000001E00100000000D2CE18006020803C0040088028450580000000020000000088188004902401200C0201D000007D000980143BED9819E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(7S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(7S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(7<I>S</I>)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0<SUP>2,7</SUP>.0<SUP>4,6</SUP>]trideca-1(9),11-dien-8-yl]methyl carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(7S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(7S)-11-azanyl-7-methoxy-12-methyl-10,13-bis(oxidanylidene)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(7S)-11-amino-10,13-diketo-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6?,7?,13?,15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NWIBSHFKIJFRCO-MWWAUMCWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.12771969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@]3(C2COC(=O)N)OC)N4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.12771969 24 4 1 3 0 0 0 0 1 -1