tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate

C41H45ClF3N7O5S — CID 170409366

About tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate

tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 170409366) has the molecular formula C41H45ClF3N7O5S and a molecular weight of 840.37 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate
• PubChem CID: 170409366
• Molecular Formula: C41H45ClF3N7O5S
• Molecular Weight: 840.37 g/mol
• Exact Mass: 839.28
• IUPAC Name: tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)OC(C)(C)C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C41H45ClF3N7O5S/c1-38(2,3)56-36(53)49-34-25(18-46)28-23(8-9-27(44)32(28)58-34)29-26(42)16-24-31(30(29)45)47-35(55-21-41-10-7-13-51(41)19-22(43)17-41)48-33(24)50-14-11-40(20-50)12-15-52(40)37(54)57-39(4,5)6/h8-9,16,22H,7,10-15,17,19-21H2,1-6H3,(H,49,53)/t22-,40?,41+/m1/s1
• InChIKey: OMVARHYWPLTRJX-NWQNKMBRSA-N
• XLogP: 9.21
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.37
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 170409366) is tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)OC(C)(C)C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The InChIKey is OMVARHYWPLTRJX-NWQNKMBRSA-N. The full InChI is InChI=1S/C41H45ClF3N7O5S/c1-38(2,3)56-36(53)49-34-25(18-46)28-23(8-9-27(44)32(28)58-34)29-26(42)16-24-31(30(29)45)47-35(55-21-41-10-7-13-51(41)19-22(43)17-41)48-33(24)50-14-11-40(20-50)12-15-52(40)37(54)57-39(4,5)6/h8-9,16,22H,7,10-15,17,19-21H2,1-6H3,(H,49,53)/t22-,40?,41+/m1/s1.

What are the key properties of tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate?

tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 840.37 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 170409366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).