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

C41H47F2N7O7S — CID 169201746

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

tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169201746) has the molecular formula C41H47F2N7O7S and a molecular weight of 819.93 g/mol. Its IUPAC name is tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169201746
• Molecular Formula: C41H47F2N7O7S
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.32
• IUPAC Name: tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CN1CCOC(COc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c3c4c(c(-c5c(F)ccc6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c(F)c3n2)COC4)C1
• InChI: InChI=1S/C41H47F2N7O7S/c1-40(2,3)56-38(51)47-36-24(14-44)29-28(58-36)11-10-27(42)32(29)30-25-19-53-20-26(25)31-34(33(30)43)45-37(55-18-23-17-48(7)12-13-54-23)46-35(31)50-21-8-9-22(50)16-49(15-21)39(52)57-41(4,5)6/h10-11,21-23H,8-9,12-13,15-20H2,1-7H3,(H,47,51)
• InChIKey: XHDREEFDQZTYFR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 151.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169201746) is tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CN1CCOC(COc2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c3c4c(c(-c5c(F)ccc6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c(F)c3n2)COC4)C1.

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

The InChIKey is XHDREEFDQZTYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N7O7S/c1-40(2,3)56-38(51)47-36-24(14-44)29-28(58-36)11-10-27(42)32(29)30-25-19-53-20-26(25)31-34(33(30)43)45-37(55-18-23-17-48(7)12-13-54-23)46-35(31)50-21-8-9-22(50)16-49(15-21)39(52)57-41(4,5)6/h10-11,21-23H,8-9,12-13,15-20H2,1-7H3,(H,47,51).

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

tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 819.93 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[(4-methylmorpholin-2-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169201746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).