E3S

(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

Created: 2017-11-30
Last modified:  2018-03-21

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count66
Aromatic Bond Count12
2D diagram of E3S
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Chemical Component Summary

Name(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Systematic Name (OpenEye OEToolkits)(1~{R})-~{N}-(4-~{tert}-butyl-3-fluoranyl-phenyl)-6-methoxy-2-[2-(3-oxidanylidene-1,2-oxazol-5-yl)ethanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxamide
FormulaC26 H28 F N3 O5
Molecular Weight481.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
SMILESCACTVS3.385COc1ccc2[CH](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC
Canonical SMILESCACTVS3.385 COc1ccc2[C@@H](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)c1ccc(cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC
InChIInChI1.03 InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1
InChIKeyInChI1.03 GSZJCGDGBYIJKI-XMMPIXPASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4061503
PubChem 121316298
ChEMBL CHEMBL4061503