A1C3J
Summary
| Name: | (3R)-1-[(7P)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol |
| Formula: | C30 H31 F2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 547.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-1-[(7P)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-1-[8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-oxidanylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(O)C1)c1cc(O)cc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C30H31F2N5O3/c31-19-13-30(8-4-10-37(30)15-19)17-40-29-34-27-24(28(35-29)36-9-3-6-20(38)16-36)14-33-26(25(27)32)23-12-21(39)11-18-5-1-2-7-22(18)23/h1-2,5,7,11-12,14,19-20,38-39H,3-4,6,8-10,13,15-17H2/t19-,20-,30+/m1/s1 |
| InChIKey | InChI | 1.06 | AUNJRIJBHVRNRR-LOFNWHPJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccccc67 |
| SMILES | CACTVS | 3.385 | O[CH]1CCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccccc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCC[C@H](C7)O)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCCC(C7)O)F)O |
