Summary
SMILES: O=c1n(cnc2c1cccc2)C[C@@]1(O)C[C@@H]2[C@H](O1)CCCN2InChI: InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16-/m1/s1InChIKey: YLYLCQRQSRDSQR-IIAWOOMASA-N
DeepSMILES: O=cncncc6cccc6))))))))C[C@@]O)C[C@@H][C@H]O5)CCCN6
Scaffold Graph/Node/Bond level: O=c1c2ccccc2ncn1CC1CC2NCCCC2O1
Scaffold Graph/Node level: OC1C2CCCCC2NCN1CC1CC2NCCCC2O1
Scaffold Graph level: CC1C(CC2CC3CCCCC3C2)CCC2CCCCC21
Functional groups: CNC; C[C@@](C)(O)OC; c=O; cn(c)C; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Benzodiazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Quinazoline alkaloids
Synonymous chemical names:cis-febrifugine
External chemical identifiers:CID:102095830
Chemical structure download