UX4
Summary
| Name: | ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate |
| Formula: | C21 H29 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 447.551 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate |
| OpenEye OEToolkits | 2.0.6 | ethyl 4-[[(12~{R})-4,12-dimethyl-2-oxidanylidene-6-thia-1,8-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3(7),4,8-trien-5-yl]carbamoyl]piperazine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | XBHQVTSPEFNYKC-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C |
| SMILES | CACTVS | 3.385 | CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)CCN4C(=O)c3c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C |
