1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

C35H31F6N7O2S — CID 176874843

About 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (PubChem CID 176874843) has the molecular formula C35H31F6N7O2S and a molecular weight of 727.74 g/mol. Its IUPAC name is 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• PubChem CID: 176874843
• Molecular Formula: C35H31F6N7O2S
• Molecular Weight: 727.74 g/mol
• Exact Mass: 727.22
• IUPAC Name: 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCN(C(=O)C=C)C6(CC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H31F6N7O2S/c1-3-23(49)48-12-11-46(16-33(48)8-9-33)31-20-13-21(35(39,40)41)24(19-5-6-22(37)29-25(19)28(43-2)30(42)51-29)26(38)27(20)44-32(45-31)50-17-34-7-4-10-47(34)15-18(36)14-34/h3,5-6,13,18H,1,4,7-12,14-17,42H2
• InChIKey: IEBQMHGVLNYRRK-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.74
LogP ≤ 5	7.26
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-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (CID 176874843) is 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCN(C(=O)C=C)C6(CC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The InChIKey is IEBQMHGVLNYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N7O2S/c1-3-23(49)48-12-11-46(16-33(48)8-9-33)31-20-13-21(35(39,40)41)24(19-5-6-22(37)29-25(19)28(43-2)30(42)51-29)26(38)27(20)44-32(45-31)50-17-34-7-4-10-47(34)15-18(36)14-34/h3,5-6,13,18H,1,4,7-12,14-17,42H2.

What are the key properties of 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one has a molecular weight of 727.74 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 176874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).