tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C39H40F2N8O6S — CID 169202127

About tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169202127) has the molecular formula C39H40F2N8O6S and a molecular weight of 786.86 g/mol. Its IUPAC name is tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169202127
• Molecular Formula: C39H40F2N8O6S
• Molecular Weight: 786.86 g/mol
• Exact Mass: 786.28
• IUPAC Name: tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)cnc(-c3c4c(c5c(N6C7CCC6CN(C(=O)OC(C)(C)C)C7)nc(OCC6(C#N)CC6)nc5c3F)COC4)c2c1C#N
• InChI: InChI=1S/C39H40F2N8O6S/c1-37(2,3)54-35(50)47-33-21(11-42)26-29(44-12-24(40)31(26)56-33)25-22-15-52-16-23(22)27-30(28(25)41)45-34(53-18-39(17-43)9-10-39)46-32(27)49-19-7-8-20(49)14-48(13-19)36(51)55-38(4,5)6/h12,19-20H,7-10,13-16,18H2,1-6H3,(H,47,50)
• InChIKey: PVPSNASVSOVKHF-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 175.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.86
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169202127) is tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)cnc(-c3c4c(c5c(N6C7CCC6CN(C(=O)OC(C)(C)C)C7)nc(OCC6(C#N)CC6)nc5c3F)COC4)c2c1C#N.

What is the InChIKey of tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is PVPSNASVSOVKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N8O6S/c1-37(2,3)54-35(50)47-33-21(11-42)26-29(44-12-24(40)31(26)56-33)25-22-15-52-16-23(22)27-30(28(25)41)45-34(53-18-39(17-43)9-10-39)46-32(27)49-19-7-8-20(49)14-48(13-19)36(51)55-38(4,5)6/h12,19-20H,7-10,13-16,18H2,1-6H3,(H,47,50).

What are the key properties of tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 786.86 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[3-[(1-cyanocyclopropyl)methoxy]-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169202127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).