N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (CHEBI:98472)

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CHEBI:98472 - N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide

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ChEBI ID	CHEBI:98472
ChEBI Name	N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
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Formula	C28H30FN5O5
Net Charge	0
Average Mass	535.576
Monoisotopic Mass	535.22310
SMILES	Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1
InChI	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23+,25+/m0/s1
InChIKey	LLFGMIFPADLUOD-QUURXOELSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (CHEBI:98472) is a carbonyl compound (CHEBI:36586)
	N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (CHEBI:98472) is a organohalogen compound (CHEBI:17792)

Manual Xrefs	Databases
LSM-9851	LINCS