4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

C37H38F2N6O4 — CID 166533764

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533764) has the molecular formula C37H38F2N6O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533764
• Molecular Formula: C37H38F2N6O4
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.29
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(=O)n3CC3COC3)c12
• InChI: InChI=1S/C37H38F2N6O4/c1-2-27-29(39)7-4-22-10-26(46)11-28(32(22)27)31-12-30-33(35(47)45(31)14-21-18-48-19-21)34(43-16-24-5-6-25(17-43)40-24)42-36(41-30)49-20-37-8-3-9-44(37)15-23(38)13-37/h1,4,7,10-12,21,23-25,40,46H,3,5-6,8-9,13-20H2/t23-,24?,25?,37+/m1/s1
• InChIKey: DHSLRWBPLGQERK-WSDSUZKHSA-N
• XLogP: 3.98
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	3.98
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (CID 166533764) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4c(=O)n3CC3COC3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is DHSLRWBPLGQERK-WSDSUZKHSA-N. The full InChI is InChI=1S/C37H38F2N6O4/c1-2-27-29(39)7-4-22-10-26(46)11-28(32(22)27)31-12-30-33(35(47)45(31)14-21-18-48-19-21)34(43-16-24-5-6-25(17-43)40-24)42-36(41-30)49-20-37-8-3-9-44(37)15-23(38)13-37/h1,4,7,10-12,21,23-25,40,46H,3,5-6,8-9,13-20H2/t23-,24?,25?,37+/m1/s1.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 668.75 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).