1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one

C35H39F2N5O2 — CID 170361547

About 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one

1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 170361547) has the molecular formula C35H39F2N5O2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 170361547
• Molecular Formula: C35H39F2N5O2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@H]2CC(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4cc(-c5cncc6c5CCCC6)ccc34)C[C@H]21
• InChI: InChI=1S/C35H39F2N5O2/c1-21(36)33(43)42-12-9-23-13-25(15-31(23)42)32-28-8-7-22(29-18-38-17-24-5-2-3-6-27(24)29)14-30(28)39-34(40-32)44-20-35-10-4-11-41(35)19-26(37)16-35/h7-8,14,17-18,23,25-26,31H,1-6,9-13,15-16,19-20H2/t23-,25?,26+,31+,35-/m0/s1
• InChIKey: JOZJVSCQEPMUAK-FIPADQCMSA-N
• XLogP: 6.10
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	6.10
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-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one (CID 170361547) is 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@H]2CC(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4cc(-c5cncc6c5CCCC6)ccc34)C[C@H]21.

What is the InChIKey of 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is JOZJVSCQEPMUAK-FIPADQCMSA-N. The full InChI is InChI=1S/C35H39F2N5O2/c1-21(36)33(43)42-12-9-23-13-25(15-31(23)42)32-28-8-7-22(29-18-38-17-24-5-2-3-6-27(24)29)14-30(28)39-34(40-32)44-20-35-10-4-11-41(35)19-26(37)16-35/h7-8,14,17-18,23,25-26,31H,1-6,9-13,15-16,19-20H2/t23-,25?,26+,31+,35-/m0/s1.

What are the key properties of 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one?

1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 599.73 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 170361547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).