4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

C39H45F2N5O5S — CID 176662151

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 176662151) has the molecular formula C39H45F2N5O5S and a molecular weight of 733.88 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
• PubChem CID: 176662151
• Molecular Formula: C39H45F2N5O5S
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.31
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C5CC7(C5)CS(=O)C7)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H45F2N5O5S/c1-2-27-30(40)7-6-23-13-25(47)14-28(32(23)27)34-33(41)35-29(17-42-34)36(45-11-12-50-19-26(48)18-45)44-37(43-35)51-20-39-8-3-5-31(39)46(10-4-9-39)24-15-38(16-24)21-52(49)22-38/h6-7,13-14,17,24,26,31,47-48H,2-5,8-12,15-16,18-22H2,1H3
• InChIKey: QRIFRWURLPLCRN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	5.51
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-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (CID 176662151) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-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-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C5CC7(C5)CS(=O)C7)CCC6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?

The InChIKey is QRIFRWURLPLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N5O5S/c1-2-27-30(40)7-6-23-13-25(47)14-28(32(23)27)34-33(41)35-29(17-42-34)36(45-11-12-50-19-26(48)18-45)44-37(43-35)51-20-39-8-3-5-31(39)46(10-4-9-39)24-15-38(16-24)21-52(49)22-38/h6-7,13-14,17,24,26,31,47-48H,2-5,8-12,15-16,18-22H2,1H3.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 733.88 g/mol, XLogP of 5.51, 7 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-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).