(Q76085248)

English

1-(4-fluorophenyl)-4-[(2S,8S)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-1-one

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

467.2372908 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₀H₃₀FN₃O

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canonical SMILES

O=C(CCCN1CCN2C(Cc3c([nH]c4ccccc34)C2c2ccccc2)C1)c1ccc(F)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C1CN2[C@@H](CC3=C([C@@H]2C4=CC=CC=C4)NC5=CC=CC=C35)CN1CCCC(=O)C6=CC=C(C=C6)F

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Identifiers

InChI

InChI=1S/C30H30FN3O/c31-23-14-12-21(13-15-23)28(35)11-6-16-33-17-18-34-24(20-33)19-26-25-9-4-5-10-27(25)32-29(26)30(34)22-7-2-1-3-8-22/h1-5,7-10,12-15,24,30,32H,6,11,16-20H2/t24-,30-/m0/s1

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InChIKey

ISZXBPJJMGOAIU-NGQVCNFZSA-N

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matched by identifier from

InChIKey

ISZXBPJJMGOAIU-NGQVCNFZSA-N

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Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

ISZXBPJJMGOAIU-NGQVCNFZSA-N

DSSTOX compound identifier

DTXCID70120805

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(Q76085248)

1-(4-fluorophenyl)-4-[(2S,8S)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-1-one

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