CHEBI:104824 - 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea

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ChEBI Name 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
ChEBI ID CHEBI:104824
Stars This entity has been manually annotated by a third party.
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Formula C31H45FN4O5
Net Charge 0
Average Mass 572.712
Monoisotopic Mass 572.33740
InChI InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23-,29-/m1/s1
InChIKey AGSKCAQZMPMVIM-PZNASWHRSA-N
SMILES C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F
ChEBI Ontology
Outgoing 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea (CHEBI:104824) is a azamacrocycle (CHEBI:52898)
1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea (CHEBI:104824) is a lactam (CHEBI:24995)
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