tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H42ClF4N7O5S — CID 167162033

About tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167162033) has the molecular formula C37H42ClF4N7O5S and a molecular weight of 808.30 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167162033
• Molecular Formula: C37H42ClF4N7O5S
• Molecular Weight: 808.30 g/mol
• Exact Mass: 807.26
• IUPAC Name: tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C[C@@H](CN1CC(F)(F)C1)Oc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C37H42ClF4N7O5S/c1-18(13-47-16-37(41,42)17-47)52-31-43-27-22(30(45-31)48-14-19-8-9-20(15-48)49(19)34(51)54-36(5,6)7)12-23(38)25(26(27)40)21-10-11-24(39)29-28(21)44-32(55-29)46-33(50)53-35(2,3)4/h10-12,18-20H,8-9,13-17H2,1-7H3,(H,44,46,50)/t18-,19?,20?/m0/s1
• InChIKey: JZCBVGDJOZRRKD-HDYDNRTBSA-N
• XLogP: 8.49
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.30
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167162033) is tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[C@@H](CN1CC(F)(F)C1)Oc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JZCBVGDJOZRRKD-HDYDNRTBSA-N. The full InChI is InChI=1S/C37H42ClF4N7O5S/c1-18(13-47-16-37(41,42)17-47)52-31-43-27-22(30(45-31)48-14-19-8-9-20(15-48)49(19)34(51)54-36(5,6)7)12-23(38)25(26(27)40)21-10-11-24(39)29-28(21)44-32(55-29)46-33(50)53-35(2,3)4/h10-12,18-20H,8-9,13-17H2,1-7H3,(H,44,46,50)/t18-,19?,20?/m0/s1.

What are the key properties of tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 808.30 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167162033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).