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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count77
Aromatic Bond Count17
2D diagram of A1BH5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-{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
FormulaC31 H34 F N3 O2
Molecular Weight499.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Oc1cc2ccccc2c(c1)c1c2CC3CC(c2nc(N2CCC4(CN(C4)C(=O)CC)C2)c1F)C3(C)C
SMILESCACTVS3.385CCC(=O)N1CC2(CCN(C2)c3nc4[CH]5C[CH](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1
SMILESOpenEye OEToolkits3.1.0.0CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)C5CC(C4)C5(C)C)c6cc(cc7c6cccc7)O)F
Canonical SMILESCACTVS3.385 CCC(=O)N1CC2(CCN(C2)c3nc4[C@@H]5C[C@H](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)[C@@H]5C[C@H](C4)C5(C)C)c6cc(cc7c6cccc7)O)F
InChIInChI1.06 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
InChIKeyInChI1.06 FKASGFOVUQKHQK-CYFREDJKSA-N