Structural Complex
Chemical ID: 65U
IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChI: InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
InChI Key: HMBAEAQKWTXBHE-KRWDZBQOSA-N
Physiochemical Descriptor:
Formula: C21 H19 N3 O4
Molecular weight: 377.393
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 12.01 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.4 ~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-1,2-oxazole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
InChI InChI 1.03 InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKey InChI 1.03 KNOUWGGQMADIBV-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
SMILES CACTVS 3.385 CN1C(=O)[CH](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
SMILES_CANONICAL OpenEye OEToolkits 2.0.4 CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.4 CN1c2ccccc2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 90351311
ZINC ZINC000221454462
SureChEMBL SCHEMBL15964718
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