Structural Complex
Chemical ID: A1CII
IUPAC Name: 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2ccc3c4c(cnc3c2)OC[C@H]2CNCCN42)cc1
InChI: InChI=1S/C20H19N3O/c1-2-4-14(5-3-1)15-6-7-17-18(10-15)22-12-19-20(17)23-9-8-21-11-16(23)13-24-19/h1-7,10,12,16,21H,8-9,11,13H2/t16-/m1/s1
InChI Key: NBNORDATZCSHJM-MRXNPFEDSA-N
Physiochemical Descriptor:
Formula: C25 H20 Cl F5 N4 O2
Molecular weight: 538.897
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one
OpenEye OEToolkits 3.1.0.0 1-[(7~{R})-15-[5-azanyl-4-fluoranyl-3-methyl-2-(trifluoromethyl)phenyl]-16-chloranyl-14-fluoranyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(18),10,12,14,16-pentaen-5-yl]prop-2-en-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)c1c(C)c(F)c(N)cc1c1c(Cl)cc2c3c(cnc2c1F)OCC1CN(CCN13)C(=O)C=C
InChI InChI 1.06 InChI=1S/C25H20ClF5N4O2/c1-3-18(36)34-4-5-35-12(9-34)10-37-17-8-33-23-14(24(17)35)6-15(26)19(22(23)28)13-7-16(32)21(27)11(2)20(13)25(29,30)31/h3,6-8,12H,1,4-5,9-10,32H2,2H3/t12-/m1/s1
InChIKey InChI 1.06 DNDDKPAWCOTOAU-GFCCVEGCSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[C@H]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F
SMILES CACTVS 3.385 Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[CH]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(C[C@@H]5CO4)C(=O)C=C)Cl)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(CC5CO4)C(=O)C=C)Cl)C(F)(F)F
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