8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C36H36F2N6O8S — CID 174188305

About 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 174188305) has the molecular formula C36H36F2N6O8S and a molecular weight of 750.78 g/mol. Its IUPAC name is 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 174188305
• Molecular Formula: C36H36F2N6O8S
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.23
• IUPAC Name: 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CN(C(=O)O)C7)nc(OC[C@H]6COCCO6)nc5c3F)COC4)c2c1C#N
• InChI: InChI=1S/C36H36F2N6O8S/c1-36(2,3)52-34(45)42-32-20(10-39)25-24(53-32)7-6-23(37)28(25)26-21-15-49-16-22(21)27-30(29(26)38)40-33(51-14-19-13-48-8-9-50-19)41-31(27)44-17-4-5-18(44)12-43(11-17)35(46)47/h6-7,17-19H,4-5,8-9,11-16H2,1-3H3,(H,42,45)(H,46,47)/t17?,18?,19-/m1/s1
• InChIKey: VOTNQMCPSRGGLB-CTWPCTMYSA-N
• XLogP: 6.16
• TPSA: 168.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 174188305) is 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)OC(=O)Nc1sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CN(C(=O)O)C7)nc(OC[C@H]6COCCO6)nc5c3F)COC4)c2c1C#N.

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

The InChIKey is VOTNQMCPSRGGLB-CTWPCTMYSA-N. The full InChI is InChI=1S/C36H36F2N6O8S/c1-36(2,3)52-34(45)42-32-20(10-39)25-24(53-32)7-6-23(37)28(25)26-21-15-49-16-22(21)27-30(29(26)38)40-33(51-14-19-13-48-8-9-50-19)41-31(27)44-17-4-5-18(44)12-43(11-17)35(46)47/h6-7,17-19H,4-5,8-9,11-16H2,1-3H3,(H,42,45)(H,46,47)/t17?,18?,19-/m1/s1.

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

8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 750.78 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 174188305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).