70C
Summary
| Name: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid |
| Formula: | C37 H40 F N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 653.742 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.5 | 1-[(2~{R},15~{R})-2-[(1-azanyl-4-fluoranyl-isoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-bis(oxidanylidene)-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaen-7-yl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | ONDHAMRPENUPCS-GHRAFVERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCCCC6)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCCCC6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCCCC6)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCCCC6)C(=O)O)C |
