4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H37F3N6O5S — CID 166533910

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533910) has the molecular formula C36H37F3N6O5S and a molecular weight of 722.79 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533910
• Molecular Formula: C36H37F3N6O5S
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.25
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3COC3)c12
• InChI: InChI=1S/C36H37F3N6O5S/c1-2-26-28(38)7-4-21-10-25(46)11-27(29(21)26)32-30(39)31-33(51(47,48)45(32)13-20-17-49-18-20)34(43-15-23-5-6-24(16-43)40-23)42-35(41-31)50-19-36-8-3-9-44(36)14-22(37)12-36/h1,4,7,10-11,20,22-24,40,46H,3,5-6,8-9,12-19H2/t22-,23?,24?,36+/m1/s1
• InChIKey: DHDXEUWQOKPXNS-SHDAJJNOSA-N
• XLogP: 3.80
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533910) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3COC3)c12.

What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is DHDXEUWQOKPXNS-SHDAJJNOSA-N. The full InChI is InChI=1S/C36H37F3N6O5S/c1-2-26-28(38)7-4-21-10-25(46)11-27(29(21)26)32-30(39)31-33(51(47,48)45(32)13-20-17-49-18-20)34(43-15-23-5-6-24(16-43)40-23)42-35(41-31)50-19-36-8-3-9-44(36)14-22(37)12-36/h1,4,7,10-11,20,22-24,40,46H,3,5-6,8-9,12-19H2/t22-,23?,24?,36+/m1/s1.

What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 722.79 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-(oxetan-3-ylmethyl)-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).