5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one

C37H37FN6O4S2 — CID 162766357

About 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162766357) has the molecular formula C37H37FN6O4S2 and a molecular weight of 712.87 g/mol. Its IUPAC name is 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 162766357
• Molecular Formula: C37H37FN6O4S2
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.23
• IUPAC Name: 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)SC1CC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
• InChI: InChI=1S/C37H37FN6O4S2/c38-31-26(28-16-24(45)15-21-5-1-2-6-25(21)28)9-10-27-32(31)39-35(48-20-37-11-3-13-43(37)14-4-12-37)40-33(27)42-18-22-7-8-23(19-42)44(22)30(46)17-29-34(47)41-36(49)50-29/h1-2,5-6,9-10,15-16,22-23,29,45H,3-4,7-8,11-14,17-20H2,(H,41,47,49)
• InChIKey: MDTJDZIXECXEAP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162766357) is 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1CC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2.

What is the InChIKey of 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MDTJDZIXECXEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O4S2/c38-31-26(28-16-24(45)15-21-5-1-2-6-25(21)28)9-10-27-32(31)39-35(48-20-37-11-3-13-43(37)14-4-12-37)40-33(27)42-18-22-7-8-23(19-42)44(22)30(46)17-29-34(47)41-36(49)50-29/h1-2,5-6,9-10,15-16,22-23,29,45H,3-4,7-8,11-14,17-20H2,(H,41,47,49).

What are the key properties of 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 712.87 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162766357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).