4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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

C40H47F2N5O6 — CID 178162311

About 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 178162311) has the molecular formula C40H47F2N5O6 and a molecular weight of 731.84 g/mol. Its IUPAC name is 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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: 178162311
• Molecular Formula: C40H47F2N5O6
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.35
• IUPAC Name: 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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: COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCC3N(C3CCC35CCOC5)CCC4)nc(N3CCOCC(C)(O)C3)c12
• InChI: InChI=1S/C40H47F2N5O6/c1-38(49)20-46(15-17-52-21-38)35-31-34(32(42)33(43-36(31)50-2)26-19-25(48)18-24-6-3-7-27(41)30(24)26)44-37(45-35)53-23-39-10-4-8-28(39)47(14-5-11-39)29-9-12-40(29)13-16-51-22-40/h3,6-7,18-19,28-29,48-49H,4-5,8-17,20-23H2,1-2H3
• InChIKey: MEBKWQSODGXMOZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 122.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 178162311) is 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCC3N(C3CCC35CCOC5)CCC4)nc(N3CCOCC(C)(O)C3)c12.

What is the InChIKey of 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 MEBKWQSODGXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2N5O6/c1-38(49)20-46(15-17-52-21-38)35-31-34(32(42)33(43-36(31)50-2)26-19-25(48)18-24-6-3-7-27(41)30(24)26)44-37(45-35)53-23-39-10-4-8-28(39)47(14-5-11-39)29-9-12-40(29)13-16-51-22-40/h3,6-7,18-19,28-29,48-49H,4-5,8-17,20-23H2,1-2H3.

What are the key properties of 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 731.84 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-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 178162311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).