(5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione

C37H38FN7O5 — CID 167399905

About (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione

(5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione (PubChem CID 167399905) has the molecular formula C37H38FN7O5 and a molecular weight of 679.75 g/mol. Its IUPAC name is (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione
• PubChem CID: 167399905
• Molecular Formula: C37H38FN7O5
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.29
• IUPAC Name: (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)[C@H](CC(=O)N2[C@@H]3CC[C@H]2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1
• InChI: InChI=1S/C37H38FN7O5/c38-31-26(28-16-24(46)15-21-5-1-2-6-25(21)28)9-10-27-32(31)40-36(50-20-37-11-3-13-44(37)14-4-12-37)41-33(27)43-18-22-7-8-23(19-43)45(22)30(47)17-29-34(48)42-35(49)39-29/h1-2,5-6,9-10,15-16,22-23,29,46H,3-4,7-8,11-14,17-20H2,(H2,39,42,48,49)/t22-,23+,29-/m0/s1
• InChIKey: YXDFLOMYINCIKY-CTWZREHQSA-N
• XLogP: 4.08
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	4.08
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 (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione (CID 167399905) is (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](CC(=O)N2[C@@H]3CC[C@H]2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)N1.

What is the InChIKey of (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione?

The InChIKey is YXDFLOMYINCIKY-CTWZREHQSA-N. The full InChI is InChI=1S/C37H38FN7O5/c38-31-26(28-16-24(46)15-21-5-1-2-6-25(21)28)9-10-27-32(31)40-36(50-20-37-11-3-13-44(37)14-4-12-37)41-33(27)43-18-22-7-8-23(19-43)45(22)30(47)17-29-34(48)42-35(49)39-29/h1-2,5-6,9-10,15-16,22-23,29,46H,3-4,7-8,11-14,17-20H2,(H2,39,42,48,49)/t22-,23+,29-/m0/s1.

What are the key properties of (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione?

(5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione has a molecular weight of 679.75 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[(1R,5S)-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]imidazolidine-2,4-dione is sourced from PubChem (CID 167399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).