A1BUJ
Summary
| Name: | (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid |
| Formula: | C26 H18 Br N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 548.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (9~{R})-9-(5-bromanylfuran-2-yl)-12,14-dimethyl-13,15-bis(oxidanylidene)-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(o1)C1Oc2ccc(cc2n2c(c3ccccc3)c3C(=O)N(C)C(=O)N(C)c3c12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | GNHIGSRGYXEQEP-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2c3[C@@H](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2c3[CH](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1c2c(c(n-3c2[C@@H](Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1c2c(c(n-3c2C(Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C |
