7L8

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol

Created: 2021-08-13
Last modified:  2021-12-22

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count3
Bond Count75
Aromatic Bond Count22
2D diagram of 7L8
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Chemical Component Summary

Name4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
Systematic Name (OpenEye OEToolkits)4-[4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
FormulaC29 H31 F N6 O2
Molecular Weight514.594
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21
SMILESCACTVS3.385CN1CCC[CH]1COc2nc(N3C[CH]4CC[CH](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
SMILESOpenEye OEToolkits2.0.7CN1CCCC1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6CC7CCC(C6)N7
Canonical SMILESCACTVS3.385 CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6C[C@H]7CC[C@@H](C6)N7
InChIInChI1.03 InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-14-18-8-9-19(15-36)32-18)13-31-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-13,18-20,32,37H,4,6,8-10,14-16H2,1H3/t18-,19+,20-/m0/s1
InChIKeyInChI1.03 DBIWGHBJXDMJBJ-ZCNNSNEGSA-N

Related Resource References

Resource NameReference
PubChem 156117314