V01
Summary
| Name: | N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide |
| Formula: | C24 H21 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 443.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-cyclopropyl-3-oxidanylidene-~{N}-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4~{H}-1,4-benzoxazine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc4ncncc4)=O)C5CC5 |
| InChI | InChI | 1.03 | InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31) |
| InChIKey | InChI | 1.03 | KOZGEDUWAQFVAV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5 |
| SMILES | CACTVS | 3.385 | O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5 |
