A1EOE
Summary
| Name: | (4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide |
| Formula: | C31 H37 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 527.657 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H37N5O3/c1-35-12-13-36-21(18-35)19-39-29-17-26(32)24(16-28(29)36)30(37)34-31(10-11-31)25-6-7-27(23-5-3-2-4-22(23)25)33-20-8-14-38-15-9-20/h2-7,16-17,20-21,33H,8-15,18-19,32H2,1H3,(H,34,37)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | IFYKCXWVMYHVGS-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN2[C@H](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1 |
| SMILES | CACTVS | 3.385 | CN1CCN2[CH](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN2c3cc(c(cc3OC[C@@H]2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN2c3cc(c(cc3OCC2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7 |
