4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol

C30H33FN6O3S — CID 166533647

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (PubChem CID 166533647) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• PubChem CID: 166533647
• Molecular Formula: C30H33FN6O3S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• SMILES: O=S1NC(c2cc(O)cc3ccccc23)=Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c21
• InChI: InChI=1S/C30H33FN6O3S/c31-19-13-30(8-3-9-37(30)14-19)17-40-29-33-26-12-25(24-11-22(38)10-18-4-1-2-5-23(18)24)35-41(39)27(26)28(34-29)36-15-20-6-7-21(16-36)32-20/h1-2,4-5,10-12,19-21,32,35,38H,3,6-9,13-17H2/t19-,20?,21?,30+,41?/m1/s1
• InChIKey: IJQLEJHOWQZAHT-GOTMJKIISA-N
• XLogP: 3.36
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (CID 166533647) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is O=S1NC(c2cc(O)cc3ccccc23)=Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c21.

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

The InChIKey is IJQLEJHOWQZAHT-GOTMJKIISA-N. The full InChI is InChI=1S/C30H33FN6O3S/c31-19-13-30(8-3-9-37(30)14-19)17-40-29-33-26-12-25(24-11-22(38)10-18-4-1-2-5-23(18)24)35-41(39)27(26)28(34-29)36-15-20-6-7-21(16-36)32-20/h1-2,4-5,10-12,19-21,32,35,38H,3,6-9,13-17H2/t19-,20?,21?,30+,41?/m1/s1.

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol has a molecular weight of 576.70 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 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)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxo-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 166533647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).