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

C34H33ClFN5O2 — CID 169323497

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

1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 169323497) has the molecular formula C34H33ClFN5O2 and a molecular weight of 598.12 g/mol. Its IUPAC name is 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 169323497
• Molecular Formula: C34H33ClFN5O2
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.23
• IUPAC Name: 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCC2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2cc(-c3cccc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C34H33ClFN5O2/c1-21(36)32(42)40-17-12-28-29(40)19-41(28)31-25-11-10-23(24-8-2-6-22-7-3-9-26(35)30(22)24)18-27(25)37-33(38-31)43-20-34-13-4-15-39(34)16-5-14-34/h2-3,6-11,18,28-29H,1,4-5,12-17,19-20H2/t28?,29-/m1/s1
• InChIKey: QUCROUZTBJAROS-YPJJGMIRSA-N
• XLogP: 6.38
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	6.38
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-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 169323497) is 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCC2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2cc(-c3cccc4cccc(Cl)c34)ccc12.

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

The InChIKey is QUCROUZTBJAROS-YPJJGMIRSA-N. The full InChI is InChI=1S/C34H33ClFN5O2/c1-21(36)32(42)40-17-12-28-29(40)19-41(28)31-25-11-10-23(24-8-2-6-22-7-3-9-26(35)30(22)24)18-27(25)37-33(38-31)43-20-34-13-4-15-39(34)16-5-14-34/h2-3,6-11,18,28-29H,1,4-5,12-17,19-20H2/t28?,29-/m1/s1.

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

1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 598.12 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169323497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).