KNW
Summary
Name: | (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid |
Synonyms: | ONO-2570366 |
Formula: | C30 H30 Cl F N2 O7 |
Formal charge: | 0 |
Formula weight: | 585.02 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C30H30ClFN2O7/c31-23-14-11-21(32)17-20(23)5-1-2-16-40-22-12-9-19(10-13-22)29(37)33-24-6-3-7-25-28(24)41-26(30(38)39)18-34(25)15-4-8-27(35)36/h3,6-7,9-14,17,26H,1-2,4-5,8,15-16,18H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1 |
InChIKey | InChI | 1.03 | JCUVQOJHURMRKB-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F |