7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen

C38H47F3N6O3 — CID 169183886

About 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen

7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen (PubChem CID 169183886) has the molecular formula C38H47F3N6O3 and a molecular weight of 692.83 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen
• PubChem CID: 169183886
• Molecular Formula: C38H47F3N6O3
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.37
• IUPAC Name: 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen
• SMILES: C.C.C#Cc1c(F)ccc2cc(OC)cc(-c3ncc4c(N5C[C@@H]6CC[C@](COC)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.[H][H]
• InChI: InChI=1S/C36H37F3N6O3.2CH4.H2/c1-4-25-28(38)7-6-21-12-24(47-3)13-26(29(21)25)31-30(39)32-27(15-40-31)33(44-17-23-8-10-35(18-44,43-23)19-46-2)42-34(41-32)48-20-36-9-5-11-45(36)16-22(37)14-36;;;/h1,6-7,12-13,15,22-23,43H,5,8-11,14,16-20H2,2-3H3;2*1H4;1H/t22-,23+,35-,36+;;;/m1.../s1
• InChIKey: GBXUQZOHRHBVSV-FNLJHIHMSA-N
• XLogP: 6.54
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
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 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen?

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen (CID 169183886) is 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen.

What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen?

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen is C.C.C#Cc1c(F)ccc2cc(OC)cc(-c3ncc4c(N5C[C@@H]6CC[C@](COC)(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.[H][H].

What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen?

The InChIKey is GBXUQZOHRHBVSV-FNLJHIHMSA-N. The full InChI is InChI=1S/C36H37F3N6O3.2CH4.H2/c1-4-25-28(38)7-6-21-12-24(47-3)13-26(29(21)25)31-30(39)32-27(15-40-31)33(44-17-23-8-10-35(18-44,43-23)19-46-2)42-34(41-32)48-20-36-9-5-11-45(36)16-22(37)14-36;;;/h1,6-7,12-13,15,22-23,43H,5,8-11,14,16-20H2,2-3H3;2*1H4;1H/t22-,23+,35-,36+;;;/m1.../s1.

What are the key properties of 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen?

7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen has a molecular weight of 692.83 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-methoxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine;methane;molecular hydrogen is sourced from PubChem (CID 169183886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).