F9Z
Summary
Name: | 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one |
Formula: | C21 H20 Cl N O5 |
Formal charge: | 0 |
Formula weight: | 401.84 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m0/s1 |
InChIKey | InChI | 1.03 | BIIVYFLTOXDAOV-SJCJKPOMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CC[C@@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
SMILES | CACTVS | 3.385 | CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CC[C@@H]([C@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |