1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H35F2N5O2 — CID 170369733

About 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 170369733) has the molecular formula C33H35F2N5O2 and a molecular weight of 571.67 g/mol. Its IUPAC name is 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 170369733
• Molecular Formula: C33H35F2N5O2
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.28
• IUPAC Name: 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4C4CC4C5)c(F)cc23)CC1
• InChI: InChI=1S/C33H35F2N5O2/c1-20(34)31(41)39-13-11-38(12-14-39)30-26-17-27(35)25(23-6-2-5-21-15-22-16-24(22)29(21)23)18-28(26)36-32(37-30)42-19-33-7-3-9-40(33)10-4-8-33/h2,5-6,17-18,22,24H,1,3-4,7-16,19H2
• InChIKey: VXRQQSRLWHJDRJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 170369733) is 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4C4CC4C5)c(F)cc23)CC1.

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

The InChIKey is VXRQQSRLWHJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O2/c1-20(34)31(41)39-13-11-38(12-14-39)30-26-17-27(35)25(23-6-2-5-21-15-22-16-24(22)29(21)23)18-28(26)36-32(37-30)42-19-33-7-3-9-40(33)10-4-8-33/h2,5-6,17-18,22,24H,1,3-4,7-16,19H2.

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

1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 571.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 170369733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).