4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C40H47F2N5O5 — CID 178162321

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162321) has the molecular formula C40H47F2N5O5 and a molecular weight of 715.84 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162321
• Molecular Formula: C40H47F2N5O5
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.35
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC57CC(CO5)C7)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H47F2N5O5/c1-3-27-30(41)8-7-25-14-26(48)15-28(32(25)27)34-33(42)35-29(18-43-34)36(47-12-13-50-22-38(2,49)20-47)45-37(44-35)51-23-39-9-4-6-31(39)46(11-5-10-39)21-40-16-24(17-40)19-52-40/h7-8,14-15,18,24,31,48-49H,3-6,9-13,16-17,19-23H2,1-2H3
• InChIKey: MFIISCIJPYZFLU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 113.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 178162321) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-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-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC57CC(CO5)C7)CCC6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is MFIISCIJPYZFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2N5O5/c1-3-27-30(41)8-7-25-14-26(48)15-28(32(25)27)34-33(42)35-29(18-43-34)36(47-12-13-50-22-38(2,49)20-47)45-37(44-35)51-23-39-9-4-6-31(39)46(11-5-10-39)21-40-16-24(17-40)19-52-40/h7-8,14-15,18,24,31,48-49H,3-6,9-13,16-17,19-23H2,1-2H3.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 715.84 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).