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

C41H47F2N5O6 — CID 176662468

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

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 176662468) has the molecular formula C41H47F2N5O6 and a molecular weight of 743.85 g/mol. Its IUPAC name is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
• PubChem CID: 176662468
• Molecular Formula: C41H47F2N5O6
• Molecular Weight: 743.85 g/mol
• Exact Mass: 743.35
• IUPAC Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(O)C5)nc(OCC56CCCC5N(C5CC(C(C)(C)O)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C41H47F2N5O6/c1-5-28-30(42)10-9-23-16-26(49)19-29(32(23)28)35-34(43)36-33(38(44-35)52-4)37(47-14-15-53-21-27(50)20-47)46-39(45-36)54-22-41-11-6-8-31(41)48(13-7-12-41)25-17-24(18-25)40(2,3)51/h1,9-10,16,19,24-25,27,31,49-51H,6-8,11-15,17-18,20-22H2,2-4H3
• InChIKey: PIGYFXVNNOBLAP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
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 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (CID 176662468) is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

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

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

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

The InChIKey is PIGYFXVNNOBLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N5O6/c1-5-28-30(42)10-9-23-16-26(49)19-29(32(23)28)35-34(43)36-33(38(44-35)52-4)37(47-14-15-53-21-27(50)20-47)46-39(45-36)54-22-41-11-6-8-31(41)48(13-7-12-41)25-17-24(18-25)40(2,3)51/h1,9-10,16,19,24-25,27,31,49-51H,6-8,11-15,17-18,20-22H2,2-4H3.

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

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 743.85 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).