1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C34H33F2N7O3S — CID 166489755

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

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166489755) has the molecular formula C34H33F2N7O3S and a molecular weight of 657.75 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166489755
• Molecular Formula: C34H33F2N7O3S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.23
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(-c4ccoc4)cc23)CC1
• InChI: InChI=1S/C34H33F2N7O3S/c1-2-25(44)41-12-14-42(15-13-41)31-23-17-22(20-7-16-45-18-20)26(21-5-6-24(35)30-29(21)38-32(37)47-30)27(36)28(23)39-33(40-31)46-19-34-8-3-10-43(34)11-4-9-34/h2,5-7,16-18H,1,3-4,8-15,19H2,(H2,37,38)
• InChIKey: QBOCEIGPKBNFFY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166489755) is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(-c4ccoc4)cc23)CC1.

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

The InChIKey is QBOCEIGPKBNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N7O3S/c1-2-25(44)41-12-14-42(15-13-41)31-23-17-22(20-7-16-45-18-20)26(21-5-6-24(35)30-29(21)38-32(37)47-30)27(36)28(23)39-33(40-31)46-19-34-8-3-10-43(34)11-4-9-34/h2,5-7,16-18H,1,3-4,8-15,19H2,(H2,37,38).

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

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 657.75 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).