tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C42H44ClF4N7O5S — CID 169126620

About tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169126620) has the molecular formula C42H44ClF4N7O5S and a molecular weight of 870.37 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169126620
• Molecular Formula: C42H44ClF4N7O5S
• Molecular Weight: 870.37 g/mol
• Exact Mass: 869.27
• IUPAC Name: tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C42H44ClF4N7O5S/c1-40(2,3)58-38(55)51-36-26(16-48)29-24(10-11-28(44)33(29)60-36)30-27(43)14-25-32(31(30)45)49-37(57-20-42-12-7-13-53(42)17-21(15-42)34(46)47)50-35(25)52-18-22-8-9-23(19-52)54(22)39(56)59-41(4,5)6/h10-11,14,22-23H,7-9,12-13,15,17-20H2,1-6H3,(H,51,55)/t22-,23+,42?
• InChIKey: NNHRUKINSLDHCH-FOGMRFMGSA-N
• XLogP: 10.02
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.37
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169126620) is tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CC(=C(F)F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NNHRUKINSLDHCH-FOGMRFMGSA-N. The full InChI is InChI=1S/C42H44ClF4N7O5S/c1-40(2,3)58-38(55)51-36-26(16-48)29-24(10-11-28(44)33(29)60-36)30-27(43)14-25-32(31(30)45)49-37(57-20-42-12-7-13-53(42)17-21(15-42)34(46)47)50-35(25)52-18-22-8-9-23(19-52)54(22)39(56)59-41(4,5)6/h10-11,14,22-23H,7-9,12-13,15,17-20H2,1-6H3,(H,51,55)/t22-,23+,42?.

What are the key properties of tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 870.37 g/mol, XLogP of 10.02, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169126620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).