1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one

C35H32F6N6O3S — CID 176778702

About 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176778702) has the molecular formula C35H32F6N6O3S and a molecular weight of 730.74 g/mol. Its IUPAC name is 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176778702
• Molecular Formula: C35H32F6N6O3S
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.22
• IUPAC Name: 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCN(C(=O)C=C)C5(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H32F6N6O3S/c1-5-23(48)47-12-9-22(33(47,2)3)50-31-19-13-20(35(39,40)41)24(18-7-8-21(37)29-25(18)28(43-4)30(42)51-29)26(38)27(19)44-32(45-31)49-16-34-10-6-11-46(34)15-17(36)14-34/h5,7-8,13,17,22H,1,6,9-12,14-16,42H2,2-3H3/t17-,22?,34+/m1/s1
• InChIKey: XHAXEZPZSJUOHP-WPFKYXMZSA-N
• XLogP: 7.84
• TPSA: 98.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	7.84
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-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (CID 176778702) is 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCN(C(=O)C=C)C5(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is XHAXEZPZSJUOHP-WPFKYXMZSA-N. The full InChI is InChI=1S/C35H32F6N6O3S/c1-5-23(48)47-12-9-22(33(47,2)3)50-31-19-13-20(35(39,40)41)24(18-7-8-21(37)29-25(18)28(43-4)30(42)51-29)26(38)27(19)44-32(45-31)49-16-34-10-6-11-46(34)15-17(36)14-34/h5,7-8,13,17,22H,1,6,9-12,14-16,42H2,2-3H3/t17-,22?,34+/m1/s1.

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

1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 730.74 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxy-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176778702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).