1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H32ClF3N6O2 — CID 171413266

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171413266) has the molecular formula C35H32ClF3N6O2 and a molecular weight of 661.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171413266
• Molecular Formula: C35H32ClF3N6O2
• Molecular Weight: 661.13 g/mol
• Exact Mass: 660.22
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)c(F)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H32ClF3N6O2/c1-21(37)33(46)45-15-14-43(19-23(45)18-40-2)32-26-16-28(39)25(24-7-3-6-22-8-9-27(38)31(36)30(22)24)17-29(26)41-34(42-32)47-20-35-10-4-12-44(35)13-5-11-35/h3,6-9,16-17,23H,1,4-5,10-15,18-20H2/t23-/m0/s1
• InChIKey: WMZIUJJSZOEOLT-QHCPKHFHSA-N
• XLogP: 6.81
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171413266) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)c(F)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is WMZIUJJSZOEOLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H32ClF3N6O2/c1-21(37)33(46)45-15-14-43(19-23(45)18-40-2)32-26-16-28(39)25(24-7-3-6-22-8-9-27(38)31(36)30(22)24)17-29(26)41-34(42-32)47-20-35-10-4-12-44(35)13-5-11-35/h3,6-9,16-17,23H,1,4-5,10-15,18-20H2/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 661.13 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171413266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).