3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C38H39FN6O5 — CID 162766381

About 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 162766381) has the molecular formula C38H39FN6O5 and a molecular weight of 678.77 g/mol. Its IUPAC name is 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 162766381
• Molecular Formula: C38H39FN6O5
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.30
• IUPAC Name: 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: O=C1CC(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)C(=O)N1
• InChI: InChI=1S/C38H39FN6O5/c39-33-28(30-18-26(46)15-22-5-1-2-6-27(22)30)9-10-29-34(33)41-37(50-21-38-11-3-13-44(38)14-4-12-38)42-35(29)43-19-24-7-8-25(20-43)45(24)32(48)17-23-16-31(47)40-36(23)49/h1-2,5-6,9-10,15,18,23-25,46H,3-4,7-8,11-14,16-17,19-21H2,(H,40,47,49)
• InChIKey: KAQXXYANXZVNNW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 162766381) is 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C1CC(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)C(=O)N1.

What is the InChIKey of 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is KAQXXYANXZVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O5/c39-33-28(30-18-26(46)15-22-5-1-2-6-27(22)30)9-10-29-34(33)41-37(50-21-38-11-3-13-44(38)14-4-12-38)42-35(29)43-19-24-7-8-25(20-43)45(24)32(48)17-23-16-31(47)40-36(23)49/h1-2,5-6,9-10,15,18,23-25,46H,3-4,7-8,11-14,16-17,19-21H2,(H,40,47,49).

What are the key properties of 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 678.77 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 162766381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).