tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate

C43H47F2N7O6S — CID 170285657

About tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate

tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate (PubChem CID 170285657) has the molecular formula C43H47F2N7O6S and a molecular weight of 827.95 g/mol. Its IUPAC name is tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate
• PubChem CID: 170285657
• Molecular Formula: C43H47F2N7O6S
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.33
• IUPAC Name: tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CCC67C5CN7C(=O)OC(C)(C)C)c4c4c3COC4)c2c1C#N
• InChI: InChI=1S/C43H47F2N7O6S/c1-40(2,3)57-38(53)49-36-25(16-46)32-23(8-9-28(45)34(32)59-36)24-14-29-33(27-20-55-19-26(24)27)35(48-37(47-29)56-21-42-11-7-13-50(42)17-22(44)15-42)52-30-10-12-43(30)31(52)18-51(43)39(54)58-41(4,5)6/h8-9,14,22,30-31H,7,10-13,15,17-21H2,1-6H3,(H,49,53)/t22-,30?,31?,42+,43?/m1/s1
• InChIKey: AAEMBGLLPCPBJV-OFZGEYQLSA-N
• XLogP: 8.20
• TPSA: 142.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate (CID 170285657) is tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CCC67C5CN7C(=O)OC(C)(C)C)c4c4c3COC4)c2c1C#N.

What is the InChIKey of tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate?

The InChIKey is AAEMBGLLPCPBJV-OFZGEYQLSA-N. The full InChI is InChI=1S/C43H47F2N7O6S/c1-40(2,3)57-38(53)49-36-25(16-46)32-23(8-9-28(45)34(32)59-36)24-14-29-33(27-20-55-19-26(24)27)35(48-37(47-29)56-21-42-11-7-13-50(42)17-22(44)15-42)52-30-10-12-43(30)31(52)18-51(43)39(54)58-41(4,5)6/h8-9,14,22,30-31H,7,10-13,15,17-21H2,1-6H3,(H,49,53)/t22-,30?,31?,42+,43?/m1/s1.

What are the key properties of tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate?

tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate has a molecular weight of 827.95 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazatricyclo[4.2.0.01,4]octane-2-carboxylate is sourced from PubChem (CID 170285657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).