Structural Complex
Chemical ID: A1B7F
IUPAC Name: N-[10-(but-2-yn-1-yl)-3-fluoro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2)c1ccc2oc(=O)[nH]c2c1
InChI: InChI=1S/C21H13N3O4S/c25-19(11-5-8-16-15(9-11)24-21(27)28-16)22-12-6-7-14-18(10-12)29-17-4-2-1-3-13(17)20(26)23-14/h1-10H,(H,22,25)(H,23,26)(H,24,27)
InChI Key: SXQIXSWMJSOBRB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H18 F N3 O4 S
Molecular weight: 487.502
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[10-(but-2-yn-1-yl)-3-fluoro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-(5-but-2-ynyl-9-fluoranyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-3-methyl-2-oxidanylidene-1,3-benzoxazole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1Oc2ccc(cc2N1C)C(=O)Nc1ccc2N(CC#CC)C(=O)c3ccc(F)cc3Sc2c1
InChI InChI 1.06 InChI=1S/C26H18FN3O4S/c1-3-4-11-30-19-9-7-17(14-23(19)35-22-13-16(27)6-8-18(22)25(30)32)28-24(31)15-5-10-21-20(12-15)29(2)26(33)34-21/h5-10,12-14H,11H2,1-2H3,(H,28,31)
InChIKey InChI 1.06 RFCSFVZTHMAECY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC#CCN1C(=O)c2ccc(F)cc2Sc3cc(NC(=O)c4ccc5OC(=O)N(C)c5c4)ccc13
SMILES CACTVS 3.385 CC#CCN1C(=O)c2ccc(F)cc2Sc3cc(NC(=O)c4ccc5OC(=O)N(C)c5c4)ccc13
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC#CCN1c2ccc(cc2Sc3cc(ccc3C1=O)F)NC(=O)c4ccc5c(c4)N(C(=O)O5)C
SMILES OpenEye OEToolkits 3.1.0.0 CC#CCN1c2ccc(cc2Sc3cc(ccc3C1=O)F)NC(=O)c4ccc5c(c4)N(C(=O)O5)C
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