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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile

C34H30F4N8O2S — CID 176874932

About 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile

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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile (PubChem CID 176874932) has the molecular formula C34H30F4N8O2S and a molecular weight of 690.73 g/mol. Its IUPAC name is 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile
• PubChem CID: 176874932
• Molecular Formula: C34H30F4N8O2S
• Molecular Weight: 690.73 g/mol
• Exact Mass: 690.21
• IUPAC Name: 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C#N)cc4c(N(C)[C@H]5CN(C(=O)C=C)C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H30F4N8O2S/c1-4-24(47)45-14-22(37)23(15-45)44(3)32-20-10-17(12-39)25(19-6-7-21(36)30-26(19)29(41-2)31(40)49-30)27(38)28(20)42-33(43-32)48-16-34-8-5-9-46(34)13-18(35)11-34/h4,6-7,10,18,22-23H,1,5,8-9,11,13-16,40H2,3H3/t18-,22+,23+,34+/m1/s1
• InChIKey: KZNQTYWRUFEXJY-WDIZHIJCSA-N
• XLogP: 5.92
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.73
LogP ≤ 5	5.92
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 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile?

The IUPAC name of 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile (CID 176874932) is 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile.

What is the SMILES notation for 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile?

The canonical SMILES for 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C#N)cc4c(N(C)[C@H]5CN(C(=O)C=C)C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile?

The InChIKey is KZNQTYWRUFEXJY-WDIZHIJCSA-N. The full InChI is InChI=1S/C34H30F4N8O2S/c1-4-24(47)45-14-22(37)23(15-45)44(3)32-20-10-17(12-39)25(19-6-7-21(36)30-26(19)29(41-2)31(40)49-30)27(38)28(20)42-33(43-32)48-16-34-8-5-9-46(34)13-18(35)11-34/h4,6-7,10,18,22-23H,1,5,8-9,11,13-16,40H2,3H3/t18-,22+,23+,34+/m1/s1.

What are the key properties of 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile?

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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile has a molecular weight of 690.73 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-[[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazoline-6-carbonitrile is sourced from PubChem (CID 176874932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).