tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate

C36H44ClF2N7O5S — CID 166822941

About tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 166822941) has the molecular formula C36H44ClF2N7O5S and a molecular weight of 760.31 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 166822941
• Molecular Formula: C36H44ClF2N7O5S
• Molecular Weight: 760.31 g/mol
• Exact Mass: 759.28
• IUPAC Name: tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)nc45)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H44ClF2N7O5S/c1-19-17-45(14-15-46(19)34(48)51-36(5,6)7)30-22-16-23(37)25(26(39)27(22)40-31(42-30)49-18-20-10-9-13-44(20)8)21-11-12-24(38)29-28(21)41-32(52-29)43-33(47)50-35(2,3)4/h11-12,16,19-20H,9-10,13-15,17-18H2,1-8H3,(H,41,43,47)/t19-,20+/m1/s1
• InChIKey: KSKDPFZVUUIGLE-UXHICEINSA-N
• XLogP: 8.10
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.31
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate (CID 166822941) is tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)nc45)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is KSKDPFZVUUIGLE-UXHICEINSA-N. The full InChI is InChI=1S/C36H44ClF2N7O5S/c1-19-17-45(14-15-46(19)34(48)51-36(5,6)7)30-22-16-23(37)25(26(39)27(22)40-31(42-30)49-18-20-10-9-13-44(20)8)21-11-12-24(38)29-28(21)41-32(52-29)43-33(47)50-35(2,3)4/h11-12,16,19-20H,9-10,13-15,17-18H2,1-8H3,(H,41,43,47)/t19-,20+/m1/s1.

What are the key properties of tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 760.31 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166822941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).