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

C30H33FN6O2S — CID 166534182

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (PubChem CID 166534182) has the molecular formula C30H33FN6O2S and a molecular weight of 560.70 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• PubChem CID: 166534182
• Molecular Formula: C30H33FN6O2S
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.24
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• SMILES: Oc1cc(C2=Cc3nc(OC[C@@]45CCCN4CC(F)C5)nc(N4CC5CCC(C4)N5)c3SN2)c2ccccc2c1
• InChI: InChI=1S/C30H33FN6O2S/c31-19-13-30(8-3-9-37(30)14-19)17-39-29-33-26-12-25(24-11-22(38)10-18-4-1-2-5-23(18)24)35-40-27(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-/m0/s1
• InChIKey: XBMQICUHXWKIDD-XJLAJMIISA-N
• XLogP: 4.34
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (CID 166534182) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is Oc1cc(C2=Cc3nc(OC[C@@]45CCCN4CC(F)C5)nc(N4CC5CCC(C4)N5)c3SN2)c2ccccc2c1.

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

The InChIKey is XBMQICUHXWKIDD-XJLAJMIISA-N. The full InChI is InChI=1S/C30H33FN6O2S/c31-19-13-30(8-3-9-37(30)14-19)17-39-29-33-26-12-25(24-11-22(38)10-18-4-1-2-5-23(18)24)35-40-27(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-/m0/s1.

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol has a molecular weight of 560.70 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 166534182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).