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

C37H40F2N6O8S — CID 169202655

About tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-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-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169202655) has the molecular formula C37H40F2N6O8S and a molecular weight of 766.82 g/mol. Its IUPAC name is tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169202655
• Molecular Formula: C37H40F2N6O8S
• Molecular Weight: 766.82 g/mol
• Exact Mass: 766.26
• IUPAC Name: tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CCS(=O)(=O)c1nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(-c4c(F)ccc5oc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C37H40F2N6O8S/c1-8-54(48,49)33-41-30-27(31(42-33)45-18-9-10-19(45)15-44(14-18)35(47)53-37(5,6)7)22-17-50-16-21(22)26(29(30)39)28-23(38)11-12-24-25(28)20(13-40)32(51-24)43-34(46)52-36(2,3)4/h11-12,18-19H,8-10,14-17H2,1-7H3,(H,43,46)
• InChIKey: HMNNVTPCEPSHEK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 177.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.82
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169202655) is tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-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-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCS(=O)(=O)c1nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(-c4c(F)ccc5oc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3.

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

The InChIKey is HMNNVTPCEPSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N6O8S/c1-8-54(48,49)33-41-30-27(31(42-33)45-18-9-10-19(45)15-44(14-18)35(47)53-37(5,6)7)22-17-50-16-21(22)26(29(30)39)28-23(38)11-12-24-25(28)20(13-40)32(51-24)43-34(46)52-36(2,3)4/h11-12,18-19H,8-10,14-17H2,1-7H3,(H,43,46).

What are the key properties of tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-3-ethylsulfonyl-5-fluoro-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-benzofuran-4-yl]-3-ethylsulfonyl-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 766.82 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 12 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-benzofuran-4-yl]-3-ethylsulfonyl-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 169202655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).