5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione

C38H40FN7O5 — CID 162765780

About 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione

5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 162765780) has the molecular formula C38H40FN7O5 and a molecular weight of 693.78 g/mol. Its IUPAC name is 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione
• PubChem CID: 162765780
• Molecular Formula: C38H40FN7O5
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.31
• IUPAC Name: 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(CCC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1
• InChI: InChI=1S/C38H40FN7O5/c39-32-27(29-18-25(47)17-22-5-1-2-6-26(22)29)9-10-28-33(32)41-37(51-21-38-13-3-15-45(38)16-4-14-38)42-34(28)44-19-23-7-8-24(20-44)46(23)31(48)12-11-30-35(49)43-36(50)40-30/h1-2,5-6,9-10,17-18,23-24,30,47H,3-4,7-8,11-16,19-21H2,(H2,40,43,49,50)
• InChIKey: BQAMDONSIXSSPL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione (CID 162765780) is 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione is O=C1NC(=O)C(CCC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1.

What is the InChIKey of 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione?

The InChIKey is BQAMDONSIXSSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7O5/c39-32-27(29-18-25(47)17-22-5-1-2-6-26(22)29)9-10-28-33(32)41-37(51-21-38-13-3-15-45(38)16-4-14-38)42-34(28)44-19-23-7-8-24(20-44)46(23)31(48)12-11-30-35(49)43-36(50)40-30/h1-2,5-6,9-10,17-18,23-24,30,47H,3-4,7-8,11-16,19-21H2,(H2,40,43,49,50).

What are the key properties of 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione?

5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 693.78 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[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]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162765780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).