[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone

C37H41ClF3N8O3PS — CID 170059215

About [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone (PubChem CID 170059215) has the molecular formula C37H41ClF3N8O3PS and a molecular weight of 801.28 g/mol. Its IUPAC name is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone
• PubChem CID: 170059215
• Molecular Formula: C37H41ClF3N8O3PS
• Molecular Weight: 801.28 g/mol
• Exact Mass: 800.24
• IUPAC Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone
• SMILES: CP(C)(=O)N1C(C(=O)N2C3CCC2CN(c2nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)nc56)c(Cl)cc24)C3)C1C1CC1
• InChI: InChI=1S/C37H41ClF3N8O3PS/c1-53(2,51)49-30(18-4-5-18)31(49)34(50)48-20-6-7-21(48)16-46(15-20)33-23-12-24(38)26(22-8-9-25(40)32-29(22)43-35(42)54-32)27(41)28(23)44-36(45-33)52-17-37-10-3-11-47(37)14-19(39)13-37/h8-9,12,18-21,30-31H,3-7,10-11,13-17H2,1-2H3,(H2,42,43)/t19-,20?,21?,30?,31?,37?,49?/m1/s1
• InChIKey: LPMLIWVHNJQURZ-WDFVBCIYSA-N
• XLogP: 6.56
• TPSA: 120.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.28
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone?

The IUPAC name of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone (CID 170059215) is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone.

What is the SMILES notation for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone?

The canonical SMILES for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone is CP(C)(=O)N1C(C(=O)N2C3CCC2CN(c2nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)nc56)c(Cl)cc24)C3)C1C1CC1.

What is the InChIKey of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone?

The InChIKey is LPMLIWVHNJQURZ-WDFVBCIYSA-N. The full InChI is InChI=1S/C37H41ClF3N8O3PS/c1-53(2,51)49-30(18-4-5-18)31(49)34(50)48-20-6-7-21(48)16-46(15-20)33-23-12-24(38)26(22-8-9-25(40)32-29(22)43-35(42)54-32)27(41)28(23)44-36(45-33)52-17-37-10-3-11-47(37)14-19(39)13-37/h8-9,12,18-21,30-31H,3-7,10-11,13-17H2,1-2H3,(H2,42,43)/t19-,20?,21?,30?,31?,37?,49?/m1/s1.

What are the key properties of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone?

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone has a molecular weight of 801.28 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone is sourced from PubChem (CID 170059215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).