4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

C44H55F2N5O7 — CID 176662672

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662672) has the molecular formula C44H55F2N5O7 and a molecular weight of 803.95 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662672
• Molecular Formula: C44H55F2N5O7
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.41
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CO)OCC(C)(O)C5)nc(OCC56CCCC5N(C5CC7(CCOCC7)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C44H55F2N5O7/c1-4-30-32(45)9-8-26-17-28(53)18-31(34(26)30)37-36(46)38-35(40(47-37)55-3)39(50-21-29(22-52)57-24-42(2,54)23-50)49-41(48-38)58-25-44-10-5-7-33(44)51(14-6-11-44)27-19-43(20-27)12-15-56-16-13-43/h8-9,17-18,27,29,33,52-54H,4-7,10-16,19-25H2,1-3H3
• InChIKey: RSLXGLZRGSWQAZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 142.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (CID 176662672) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CO)OCC(C)(O)C5)nc(OCC56CCCC5N(C5CC7(CCOCC7)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is RSLXGLZRGSWQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N5O7/c1-4-30-32(45)9-8-26-17-28(53)18-31(34(26)30)37-36(46)38-35(40(47-37)55-3)39(50-21-29(22-52)57-24-42(2,54)23-50)49-41(48-38)58-25-44-10-5-7-33(44)51(14-6-11-44)27-19-43(20-27)12-15-56-16-13-43/h8-9,17-18,27,29,33,52-54H,4-7,10-16,19-25H2,1-3H3.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 803.95 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).