1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

C33H30ClF3N6O2 — CID 167140306

About 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167140306) has the molecular formula C33H30ClF3N6O2 and a molecular weight of 635.09 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167140306
• Molecular Formula: C33H30ClF3N6O2
• Molecular Weight: 635.09 g/mol
• Exact Mass: 634.21
• IUPAC Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@]23CCCN2C[C@H](F)C3)nc2cc(-c3cncc4cccc(Cl)c34)c(F)cc12
• InChI: InChI=1S/C33H30ClF3N6O2/c1-18(35)31(44)42-9-6-27-28(42)16-43(27)30-22-10-25(37)21(23-14-38-13-19-4-2-5-24(34)29(19)23)11-26(22)39-32(40-30)45-17-33-7-3-8-41(33)15-20(36)12-33/h2,4-5,10-11,13-14,20,27-28H,1,3,6-9,12,15-17H2/t20-,27-,28-,33-/m1/s1
• InChIKey: WPYSZEBUNJOXGR-ITOYTSBRSA-N
• XLogP: 5.87
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.09
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 167140306) is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@]23CCCN2C[C@H](F)C3)nc2cc(-c3cncc4cccc(Cl)c34)c(F)cc12.

What is the InChIKey of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is WPYSZEBUNJOXGR-ITOYTSBRSA-N. The full InChI is InChI=1S/C33H30ClF3N6O2/c1-18(35)31(44)42-9-6-27-28(42)16-43(27)30-22-10-25(37)21(23-14-38-13-19-4-2-5-24(34)29(19)23)11-26(22)39-32(40-30)45-17-33-7-3-8-41(33)15-20(36)12-33/h2,4-5,10-11,13-14,20,27-28H,1,3,6-9,12,15-17H2/t20-,27-,28-,33-/m1/s1.

What are the key properties of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 635.09 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167140306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).