3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile

C39H40F2N6O5 — CID 176662666

About 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile

3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile (PubChem CID 176662666) has the molecular formula C39H40F2N6O5 and a molecular weight of 710.78 g/mol. Its IUPAC name is 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 176662666
• Molecular Formula: C39H40F2N6O5
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.30
• IUPAC Name: 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C5CC(C#N)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H40F2N6O5/c1-3-27-29(40)8-7-23-16-25(48)17-28(31(23)27)34-33(41)35-32(37(43-34)50-2)36(46-12-13-51-20-26(49)19-46)45-38(44-35)52-21-39-9-4-6-30(39)47(11-5-10-39)24-14-22(15-24)18-42/h1,7-8,16-17,22,24,26,30,48-49H,4-6,9-15,19-21H2,2H3
• InChIKey: ZKNKRJURRZXTOV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 137.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile (CID 176662666) is 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C5CC(C#N)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is ZKNKRJURRZXTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N6O5/c1-3-27-29(40)8-7-23-16-25(48)17-28(31(23)27)34-33(41)35-32(37(43-34)50-2)36(46-12-13-51-20-26(49)19-46)45-38(44-35)52-21-39-9-4-6-30(39)47(11-5-10-39)24-14-22(15-24)18-42/h1,7-8,16-17,22,24,26,30,48-49H,4-6,9-15,19-21H2,2H3.

What are the key properties of 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 710.78 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 176662666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).