1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H28F7N7O2S — CID 166489592

About 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166489592) has the molecular formula C31H28F7N7O2S and a molecular weight of 695.67 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 166489592
• Molecular Formula: C31H28F7N7O2S
• Molecular Weight: 695.67 g/mol
• Exact Mass: 695.19
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)CC1
• InChI: InChI=1S/C31H28F7N7O2S/c1-15(32)27(46)44-9-7-43(8-10-44)26-18-11-19(31(36,37)38)21(17-3-4-20(34)25-24(17)40-28(39)48-25)22(35)23(18)41-29(42-26)47-14-30-5-2-6-45(30)13-16(33)12-30/h3-4,11,16H,1-2,5-10,12-14H2,(H2,39,40)
• InChIKey: XRQWCLHHCZAYQX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 166489592) is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)CC1.

What is the InChIKey of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is XRQWCLHHCZAYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F7N7O2S/c1-15(32)27(46)44-9-7-43(8-10-44)26-18-11-19(31(36,37)38)21(17-3-4-20(34)25-24(17)40-28(39)48-25)22(35)23(18)41-29(42-26)47-14-30-5-2-6-45(30)13-16(33)12-30/h3-4,11,16H,1-2,5-10,12-14H2,(H2,39,40).

What are the key properties of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 695.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166489592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).