A1BH5
1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one
| Created: | 2024-11-21 |
| Last modified: | 2025-02-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 2 |
| Bond Count | 77 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | 1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one |
| Systematic Name (OpenEye OEToolkits) | 1-[7-[(1~{R},9~{R})-5-fluoranyl-10,10-dimethyl-6-(3-oxidanylnaphthalen-1-yl)-3-azatricyclo[7.1.1.0^{2,7}]undeca-2(7),3,5-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one |
| Formula | C31 H34 F N3 O2 |
| Molecular Weight | 499.619 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1cc2ccccc2c(c1)c1c2CC3CC(c2nc(N2CCC4(CN(C4)C(=O)CC)C2)c1F)C3(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CC2(CCN(C2)c3nc4[CH]5C[CH](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)C5CC(C4)C5(C)C)c6cc(cc7c6cccc7)O)F |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)N1CC2(CCN(C2)c3nc4[C@@H]5C[C@H](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)[C@@H]5C[C@H](C4)C5(C)C)c6cc(cc7c6cccc7)O)F |
| InChI | InChI | 1.06 | InChI=1S/C31H34FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h5-8,11,14,19,24,36H,4,9-10,12-13,15-17H2,1-3H3/t19-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | FKASGFOVUQKHQK-CYFREDJKSA-N |
