| Properties | Image |
|---|
| MNX_ID | MNXM103864 |
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| reference | keggD:D02092 |
| formula | C23H31ClFN3O5 |
| global charge | 0 |
| mol weight | 483.968 |
| InChIKey | QBYYXIDJOFZORM-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2 |
| SMILES | COC1=C(C(=O)NC2CCN(CCCOC3=CC=C(F)C=C3)CC2OC)C=C(Cl)C(N)=C1.O |
MNX internals
| InChI (mnx) | InChI=1/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20?,22?; |
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| SMILES (mnx) | [CH3:1][O:30][C:21]1=[CH:13][C:19]([NH2:26])=[C:18]([Cl:24])[CH:12]=[C:17]1[C:23](=[N:27][CH:20]1[CH2:8][CH2:10][N:28]([CH2:9][CH2:3][CH2:11][O:32][C:16]2=[CH:7][CH:5]=[C:15]([F:25])[CH:4]=[CH:6]2)[CH2:14][CH:22]1[O:31][CH3:2])[OH:29].[OH2:33] |
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