4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol

C31H31FN6O3 — CID 167240718

About 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol

4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167240718) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167240718
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3noc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc34)c12
• InChI: InChI=1S/C31H31FN6O3/c1-2-18-5-3-6-19-11-23(39)12-24(25(18)19)26-27-28(41-36-26)29(37-15-21-7-8-22(16-37)33-21)35-30(34-27)40-17-31-9-4-10-38(31)14-20(32)13-31/h1,3,5-6,11-12,20-22,33,39H,4,7-10,13-17H2/t20-,21?,22?,31+/m1/s1
• InChIKey: UMHPBSGPLWMFTD-XHPFKWCXSA-N
• XLogP: 4.02
• TPSA: 99.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol (CID 167240718) is 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3noc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc34)c12.

What is the InChIKey of 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is UMHPBSGPLWMFTD-XHPFKWCXSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-2-18-5-3-6-19-11-23(39)12-24(25(18)19)26-27-28(41-36-26)29(37-15-21-7-8-22(16-37)33-21)35-30(34-27)40-17-31-9-4-10-38(31)14-20(32)13-31/h1,3,5-6,11-12,20-22,33,39H,4,7-10,13-17H2/t20-,21?,22?,31+/m1/s1.

What are the key properties of 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol?

4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 554.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167240718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).