4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol

C40H51F2N5O6 — CID 176662775

About 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol

4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol (PubChem CID 176662775) has the molecular formula C40H51F2N5O6 and a molecular weight of 735.87 g/mol. Its IUPAC name is 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol.

Molecular Properties

• Compound Name: 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol
• PubChem CID: 176662775
• Molecular Formula: C40H51F2N5O6
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.38
• IUPAC Name: 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(CC5CCC5)CCC6)nc4c3F)c12.CO
• InChI: InChI=1S/C39H47F2N5O5.CH4O/c1-3-27-29(40)11-10-24-17-25(47)18-28(31(24)27)34-33(41)35-32(37(42-34)49-2)36(46-15-16-50-21-26(48)20-46)44-38(43-35)51-22-39-12-5-9-30(39)45(14-6-13-39)19-23-7-4-8-23;1-2/h10-11,17-18,23,26,30,47-48H,3-9,12-16,19-22H2,1-2H3;2H,1H3
• InChIKey: UHLNYYURULJGBE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol?

The IUPAC name of 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol (CID 176662775) is 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol.

What is the SMILES notation for 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol?

The canonical SMILES for 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol is CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(CC5CCC5)CCC6)nc4c3F)c12.CO.

What is the InChIKey of 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol?

The InChIKey is UHLNYYURULJGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N5O5.CH4O/c1-3-27-29(40)11-10-24-17-25(47)18-28(31(24)27)34-33(41)35-32(37(42-34)49-2)36(46-15-16-50-21-26(48)20-46)44-38(43-35)51-22-39-12-5-9-30(39)45(14-6-13-39)19-23-7-4-8-23;1-2/h10-11,17-18,23,26,30,47-48H,3-9,12-16,19-22H2,1-2H3;2H,1H3.

What are the key properties of 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol?

4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol has a molecular weight of 735.87 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol is sourced from PubChem (CID 176662775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).