tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C44H49F5N6O7S — CID 176824963

About tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176824963) has the molecular formula C44H49F5N6O7S and a molecular weight of 900.97 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176824963
• Molecular Formula: C44H49F5N6O7S
• Molecular Weight: 900.97 g/mol
• Exact Mass: 900.33
• IUPAC Name: tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCC12CC(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cc(C(F)(F)F)c(-c5ccc(F)c6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c(F)c4n3)(C1)C(C)(C)O2
• InChI: InChI=1S/C44H49F5N6O7S/c1-39(2,3)60-37(56)53-35-26(15-50)29-24(12-13-28(45)33(29)63-35)30-27(44(47,48)49)14-25-32(31(30)46)51-36(59-20-42-18-43(19-42,21-58-9)62-41(42,7)8)52-34(25)54-16-22-10-11-23(17-54)55(22)38(57)61-40(4,5)6/h12-14,22-23H,10-11,16-21H2,1-9H3,(H,53,56)
• InChIKey: DVRAFMRWXXNZDM-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 148.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.97
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176824963) is tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCC12CC(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cc(C(F)(F)F)c(-c5ccc(F)c6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c(F)c4n3)(C1)C(C)(C)O2.

What is the InChIKey of tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DVRAFMRWXXNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F5N6O7S/c1-39(2,3)60-37(56)53-35-26(15-50)29-24(12-13-28(45)33(29)63-35)30-27(44(47,48)49)14-25-32(31(30)46)51-36(59-20-42-18-43(19-42,21-58-9)62-41(42,7)8)52-34(25)54-16-22-10-11-23(17-54)55(22)38(57)61-40(4,5)6/h12-14,22-23H,10-11,16-21H2,1-9H3,(H,53,56).

What are the key properties of tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 900.97 g/mol, XLogP of 9.97, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176824963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).