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

C36H39F2N5O3 — CID 176662381

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

5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176662381) has the molecular formula C36H39F2N5O3 and a molecular weight of 627.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176662381
• Molecular Formula: C36H39F2N5O3
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC)CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H39F2N5O3/c1-3-13-42-14-6-12-36(11-5-8-29(36)42)22-46-35-40-33-27(34(41-35)43-15-7-17-45-18-16-43)21-39-32(31(33)38)26-20-24(44)19-23-9-10-28(37)25(4-2)30(23)26/h2,9-10,19-21,29,44H,3,5-8,11-18,22H2,1H3
• InChIKey: LYMVNHXNOZXGKX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176662381) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

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

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

The InChIKey is LYMVNHXNOZXGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N5O3/c1-3-13-42-14-6-12-36(11-5-8-29(36)42)22-46-35-40-33-27(34(41-35)43-15-7-17-45-18-16-43)21-39-32(31(33)38)26-20-24(44)19-23-9-10-28(37)25(4-2)30(23)26/h2,9-10,19-21,29,44H,3,5-8,11-18,22H2,1H3.

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

5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 627.74 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(1,4-oxazepan-4-yl)-2-[(1-propyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176662381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).