tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C51H59F3N8O8S — CID 178070418

About tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 178070418) has the molecular formula C51H59F3N8O8S and a molecular weight of 1001.14 g/mol. Its IUPAC name is tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]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 (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 178070418
• Molecular Formula: C51H59F3N8O8S
• Molecular Weight: 1001.14 g/mol
• Exact Mass: 1000.41
• IUPAC Name: tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c4c(c5c(N6[C@@H]7CC[C@H]6CN(C(=O)OC(C)(C)C)C7)nc(OCC6(CN7CCC(F)(C(=O)N8C[C@H]9C[C@@H]8CO9)CC7)CC6)nc5c3F)COC4)c2c1C#N
• InChI: InChI=1S/C51H59F3N8O8S/c1-48(2,3)69-46(64)58-43-32(18-55)37-31(9-10-35(52)41(37)71-43)36-33-23-66-24-34(33)38-40(39(36)53)56-45(57-42(38)62-27-7-8-28(62)20-60(19-27)47(65)70-49(4,5)6)68-26-50(11-12-50)25-59-15-13-51(54,14-16-59)44(63)61-21-30-17-29(61)22-67-30/h9-10,27-30H,7-8,11-17,19-26H2,1-6H3,(H,58,64)/t27-,28+,29-,30-/m1/s1
• InChIKey: DQMLHNRMOGBBGC-GOGZTAQTSA-N
• XLogP: 8.59
• TPSA: 171.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.14
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]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 (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 178070418) is tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]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 (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]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 (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c4c(c5c(N6[C@@H]7CC[C@H]6CN(C(=O)OC(C)(C)C)C7)nc(OCC6(CN7CCC(F)(C(=O)N8C[C@H]9C[C@@H]8CO9)CC7)CC6)nc5c3F)COC4)c2c1C#N.

What is the InChIKey of tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is DQMLHNRMOGBBGC-GOGZTAQTSA-N. The full InChI is InChI=1S/C51H59F3N8O8S/c1-48(2,3)69-46(64)58-43-32(18-55)37-31(9-10-35(52)41(37)71-43)36-33-23-66-24-34(33)38-40(39(36)53)56-45(57-42(38)62-27-7-8-28(62)20-60(19-27)47(65)70-49(4,5)6)68-26-50(11-12-50)25-59-15-13-51(54,14-16-59)44(63)61-21-30-17-29(61)22-67-30/h9-10,27-30H,7-8,11-17,19-26H2,1-6H3,(H,58,64)/t27-,28+,29-,30-/m1/s1.

What are the key properties of tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 1001.14 g/mol, XLogP of 8.59, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 178070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).