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

C41H47F2N5O5 — CID 176662850

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

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176662850) has the molecular formula C41H47F2N5O5 and a molecular weight of 727.85 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176662850
• Molecular Formula: C41H47F2N5O5
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.35
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC5CCOCC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C41H47F2N5O5/c1-3-29-31(42)9-8-27-23-28(49)24-30(33(27)29)36-35(43)37-34(39(44-36)50-2)38(48-16-6-19-51-22-18-48)46-40(45-37)53-25-41-13-4-7-32(41)47(15-5-14-41)17-10-26-11-20-52-21-12-26/h1,8-9,23-24,26,32,49H,4-7,10-22,25H2,2H3
• InChIKey: IBBDPJGAJJUIIK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176662850) is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC5CCOCC5)CCC6)nc4c3F)c12.

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

The InChIKey is IBBDPJGAJJUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N5O5/c1-3-29-31(42)9-8-27-23-28(49)24-30(33(27)29)36-35(43)37-34(39(44-36)50-2)38(48-16-6-19-51-22-18-48)46-40(45-37)53-25-41-13-4-7-32(41)47(15-5-14-41)17-10-26-11-20-52-21-12-26/h1,8-9,23-24,26,32,49H,4-7,10-22,25H2,2H3.

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

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 727.85 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176662850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).