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

C35H33F5N6O3S — CID 166533976

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533976) has the molecular formula C35H33F5N6O3S and a molecular weight of 712.75 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533976
• Molecular Formula: C35H33F5N6O3S
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.23
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)N3C3CC3(F)F)c12
• InChI: InChI=1S/C35H33F5N6O3S/c1-2-23-25(37)7-4-18-10-22(47)11-24(27(18)23)30-28(38)29-31(50(48)46(30)26-13-35(26,39)40)32(44-15-20-5-6-21(16-44)41-20)43-33(42-29)49-17-34-8-3-9-45(34)14-19(36)12-34/h1,4,7,10-11,19-21,26,41,47H,3,5-6,8-9,12-17H2/t19-,20?,21?,26?,34+,50?/m1/s1
• InChIKey: XICKXFHPJSLRKM-MNENKXPRSA-N
• XLogP: 4.89
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533976) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[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)N3C3CC3(F)F)c12.

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

The InChIKey is XICKXFHPJSLRKM-MNENKXPRSA-N. The full InChI is InChI=1S/C35H33F5N6O3S/c1-2-23-25(37)7-4-18-10-22(47)11-24(27(18)23)30-28(38)29-31(50(48)46(30)26-13-35(26,39)40)32(44-15-20-5-6-21(16-44)41-20)43-33(42-29)49-17-34-8-3-9-45(34)14-19(36)12-34/h1,4,7,10-11,19-21,26,41,47H,3,5-6,8-9,12-17H2/t19-,20?,21?,26?,34+,50?/m1/s1.

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 712.75 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).