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

C42H49F2N7O7S — CID 169201814

About tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169201814) has the molecular formula C42H49F2N7O7S and a molecular weight of 833.96 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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 169201814
• Molecular Formula: C42H49F2N7O7S
• Molecular Weight: 833.96 g/mol
• Exact Mass: 833.34
• IUPAC Name: tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CN1CCCC1(CO)COc1nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(-c4c(F)ccc5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C42H49F2N7O7S/c1-40(2,3)57-38(53)48-36-24(15-45)29-28(59-36)12-11-27(43)32(29)30-25-18-55-19-26(25)31-34(33(30)44)46-37(56-21-42(20-52)13-8-14-49(42)7)47-35(31)51-22-9-10-23(51)17-50(16-22)39(54)58-41(4,5)6/h11-12,22-23,52H,8-10,13-14,16-21H2,1-7H3,(H,48,53)
• InChIKey: HTSAMMUAAUSTGQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 162.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.96
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169201814) is tert-butyl 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CN1CCCC1(CO)COc1nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2c3c(c(-c4c(F)ccc5sc(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-benzothiophen-4-yl]-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is HTSAMMUAAUSTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2N7O7S/c1-40(2,3)57-38(53)48-36-24(15-45)29-28(59-36)12-11-27(43)32(29)30-25-18-55-19-26(25)31-34(33(30)44)46-37(56-21-42(20-52)13-8-14-49(42)7)47-35(31)51-22-9-10-23(51)17-50(16-22)39(54)58-41(4,5)6/h11-12,22-23,52H,8-10,13-14,16-21H2,1-7H3,(H,48,53).

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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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 833.96 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 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-[[2-(hydroxymethyl)-1-methylpyrrolidin-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 169201814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).