Structural Complex
Chemical ID: A1E6Q
IUPAC Name: methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1COc2ccccc2NC1=O)c1nc(Cc2ccccc2)n[nH]1
InChI: InChI=1S/C19H17N5O3/c25-18-14(11-27-15-9-5-4-8-13(15)20-18)21-19(26)17-22-16(23-24-17)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,25)(H,21,26)(H,22,23,24)/t14-/m0/s1
InChI Key: SFSNCVAFJZNLIM-AWEZNQCLSA-N
Physiochemical Descriptor:
Formula: C22 H21 N5 O5
Molecular weight: 435.433
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H21N5O5/c1-27-16-11-14(22(30)31-2)8-9-17(16)32-12-15(21(27)29)23-20(28)19-24-18(25-26-19)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,23,28)(H,24,25,26)/t15-/m0/s1
InChIKey InChI 1.06 MDRLKSBWGRWFJM-HNNXBMFYSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)c1ccc2OC[C@H](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1
SMILES CACTVS 3.385 COC(=O)c1ccc2OC[CH](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC
SMILES OpenEye OEToolkits 2.0.7 CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC
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