tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate

C38H43ClF2N8O5S — CID 171773107

About tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 171773107) has the molecular formula C38H43ClF2N8O5S and a molecular weight of 797.33 g/mol. Its IUPAC name is tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 171773107
• Molecular Formula: C38H43ClF2N8O5S
• Molecular Weight: 797.33 g/mol
• Exact Mass: 796.27
• IUPAC Name: tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN(C)C1CN(c2nc(N3CCOC4(CN(C(=O)OC(C)(C)C)C4)C3)c3cc(Cl)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C38H43ClF2N8O5S/c1-36(2,3)53-34(50)45-32-23(14-42)26-21(9-10-25(40)30(26)55-32)27-24(39)13-22-29(28(27)41)43-33(48-15-20(16-48)46(7)8)44-31(22)47-11-12-52-38(17-47)18-49(19-38)35(51)54-37(4,5)6/h9-10,13,20H,11-12,15-19H2,1-8H3,(H,45,50)
• InChIKey: ILCXYMKKHOKRFX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 136.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.33
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate (CID 171773107) is tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate is CN(C)C1CN(c2nc(N3CCOC4(CN(C(=O)OC(C)(C)C)C4)C3)c3cc(Cl)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is ILCXYMKKHOKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF2N8O5S/c1-36(2,3)53-34(50)45-32-23(14-42)26-21(9-10-25(40)30(26)55-32)27-24(39)13-22-29(28(27)41)43-33(48-15-20(16-48)46(7)8)44-31(22)47-11-12-52-38(17-47)18-49(19-38)35(51)54-37(4,5)6/h9-10,13,20H,11-12,15-19H2,1-8H3,(H,45,50).

What are the key properties of tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 797.33 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 171773107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).