1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one

C40H44F2N6O4 — CID 176746678

About 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one

1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one (PubChem CID 176746678) has the molecular formula C40H44F2N6O4 and a molecular weight of 710.83 g/mol. Its IUPAC name is 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one
• PubChem CID: 176746678
• Molecular Formula: C40H44F2N6O4
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5CN(C(=O)CC)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H44F2N6O4/c1-3-28-31(41)10-9-26-18-27(49)19-29(34(26)28)36-35(42)37-30(20-43-36)38(46-14-7-16-51-17-15-46)45-39(44-37)52-24-40-11-5-8-32(40)47(13-6-12-40)21-25-22-48(23-25)33(50)4-2/h1,9-10,18-20,25,32,49H,4-8,11-17,21-24H2,2H3
• InChIKey: FKQKUAHHOUQXIL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	5.92
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 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one (CID 176746678) is 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5CN(C(=O)CC)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one?

The InChIKey is FKQKUAHHOUQXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O4/c1-3-28-31(41)10-9-26-18-27(49)19-29(34(26)28)36-35(42)37-30(20-43-36)38(46-14-7-16-51-17-15-46)45-39(44-37)52-24-40-11-5-8-32(40)47(13-6-12-40)21-25-22-48(23-25)33(50)4-2/h1,9-10,18-20,25,32,49H,4-8,11-17,21-24H2,2H3.

What are the key properties of 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one?

1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one has a molecular weight of 710.83 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 176746678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).