4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C40H46F2N6O3 — CID 176662260

About 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176662260) has the molecular formula C40H46F2N6O3 and a molecular weight of 696.84 g/mol. Its IUPAC name is 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176662260
• Molecular Formula: C40H46F2N6O3
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.36
• IUPAC Name: 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC5CN(CC)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H46F2N6O3/c1-3-29-32(41)10-9-27-20-28(49)21-30(34(27)29)36-35(42)37-31(22-43-36)38(48-15-7-18-50-19-17-48)45-39(44-37)51-25-40-12-5-8-33(40)47(14-6-13-40)16-11-26-23-46(4-2)24-26/h1,9-10,20-22,26,33,49H,4-8,11-19,23-25H2,2H3
• InChIKey: FXSYKBZENBTLBL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176662260) is 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC5CN(CC)C5)CCC6)nc4c3F)c12.

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

The InChIKey is FXSYKBZENBTLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N6O3/c1-3-29-32(41)10-9-27-20-28(49)21-30(34(27)29)36-35(42)37-31(22-43-36)38(48-15-7-18-50-19-17-48)45-39(44-37)51-25-40-12-5-8-33(40)47(14-6-13-40)16-11-26-23-46(4-2)24-26/h1,9-10,20-22,26,33,49H,4-8,11-19,23-25H2,2H3.

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

4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 696.84 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[2-(1-ethylazetidin-3-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176662260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).