EJ7
Summary
| Name: | N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide |
| Formula: | C18 H18 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 371.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[(1~{R},5~{S},6~{R})-3-azanyl-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoranyl-phenyl]-5-methoxy-pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC |
| InChI | InChI | 1.03 | InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | LUOFRFUNXXGHFC-UCMVZMLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H]34 |
| SMILES | CACTVS | 3.385 | COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)O[CH]4C[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC |
