1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C34H33F4N7O2S — CID 176874861

About 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 176874861) has the molecular formula C34H33F4N7O2S and a molecular weight of 679.74 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 176874861
• Molecular Formula: C34H33F4N7O2S
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.24
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(F)cc4c(N5CC(C)N(C(=O)C=C)CC5C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H33F4N7O2S/c1-5-24(46)44-13-18(3)45(14-17(44)2)32-21-11-23(37)25(20-7-8-22(36)30-26(20)29(40-4)31(39)48-30)27(38)28(21)41-33(42-32)47-16-34-9-6-10-43(34)15-19(35)12-34/h5,7-8,11,17-19H,1,6,9-10,12-16,39H2,2-3H3
• InChIKey: IISIRORDMHHKDE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 176874861) is 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(F)cc4c(N5CC(C)N(C(=O)C=C)CC5C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is IISIRORDMHHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N7O2S/c1-5-24(46)44-13-18(3)45(14-17(44)2)32-21-11-23(37)25(20-7-8-22(36)30-26(20)29(40-4)31(39)48-30)27(38)28(21)41-33(42-32)47-16-34-9-6-10-43(34)15-19(35)12-34/h5,7-8,11,17-19H,1,6,9-10,12-16,39H2,2-3H3.

What are the key properties of 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 679.74 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176874861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).