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

C35H37F2N7O3S — CID 176874834

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

1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176874834) has the molecular formula C35H37F2N7O3S and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176874834
• Molecular Formula: C35H37F2N7O3S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.26
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3ccc4c(N(C)C5CCN(C(=O)C=C)C5COC)nc(OCC56CCCN5CC(F)C6)nc4c3)c12
• InChI: InChI=1S/C35H37F2N7O3S/c1-5-28(45)44-14-11-26(27(44)18-46-4)42(3)33-23-8-7-20(22-9-10-24(37)31-29(22)30(39-2)32(38)48-31)15-25(23)40-34(41-33)47-19-35-12-6-13-43(35)17-21(36)16-35/h5,7-10,15,21,26-27H,1,6,11-14,16-19,38H2,3-4H3
• InChIKey: ZMLLAMHKFHMMNE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 101.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 176874834) is 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-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)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3ccc4c(N(C)C5CCN(C(=O)C=C)C5COC)nc(OCC56CCCN5CC(F)C6)nc4c3)c12.

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

The InChIKey is ZMLLAMHKFHMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O3S/c1-5-28(45)44-14-11-26(27(44)18-46-4)42(3)33-23-8-7-20(22-9-10-24(37)31-29(22)30(39-2)32(38)48-31)15-25(23)40-34(41-33)47-19-35-12-6-13-43(35)17-21(36)16-35/h5,7-10,15,21,26-27H,1,6,11-14,16-19,38H2,3-4H3.

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

1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 673.79 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-methylamino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).