E3V
Summary
| Name: | {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid |
| Formula: | C28 H30 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 507.553 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[3-[[(5~{R})-5-[(7-fluoranyl-1,1-dimethyl-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclobutyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)(C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC |
| InChI | InChI | 1.03 | InChI=1S/C28H30FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-6,8,13-15,17,25H,7,9-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | CJKBQJKNOQWNCA-VFHHBZAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4 |
| SMILES | CACTVS | 3.385 | COc1ccc2[CH](N(CCc2n1)C(=O)[CH]3C[CH](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C=Cc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C=Cc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)C5CC(C5)CC(=O)O)OC)F)C |
