5-[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]-3-ethylpentanal

C40H45F2N5O4 — CID 176662105

About 5-[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]-3-ethylpentanal

5-[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]-3-ethylpentanal (PubChem CID 176662105) has the molecular formula C40H45F2N5O4 and a molecular weight of 697.83 g/mol. Its IUPAC name is 5-[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]-3-ethylpentanal.

Molecular Properties

• Compound Name: 5-[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]-3-ethylpentanal
• PubChem CID: 176662105
• Molecular Formula: C40H45F2N5O4
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.34
• IUPAC Name: 5-[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]-3-ethylpentanal
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC(CC)CC=O)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H45F2N5O4/c1-3-26(12-19-48)11-17-46-15-6-14-40(13-5-8-33(40)46)25-51-39-44-37-31(38(45-39)47-16-7-20-50-21-18-47)24-43-36(35(37)42)30-23-28(49)22-27-9-10-32(41)29(4-2)34(27)30/h2,9-10,19,22-24,26,33,49H,3,5-8,11-18,20-21,25H2,1H3
• InChIKey: JTMQHICERBBCHB-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[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]-3-ethylpentanal?

The IUPAC name of 5-[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]-3-ethylpentanal (CID 176662105) is 5-[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]-3-ethylpentanal.

What is the SMILES notation for 5-[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]-3-ethylpentanal?

The canonical SMILES for 5-[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]-3-ethylpentanal is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC(CC)CC=O)CCC6)nc4c3F)c12.

What is the InChIKey of 5-[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]-3-ethylpentanal?

The InChIKey is JTMQHICERBBCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O4/c1-3-26(12-19-48)11-17-46-15-6-14-40(13-5-8-33(40)46)25-51-39-44-37-31(38(45-39)47-16-7-20-50-21-18-47)24-43-36(35(37)42)30-23-28(49)22-27-9-10-32(41)29(4-2)34(27)30/h2,9-10,19,22-24,26,33,49H,3,5-8,11-18,20-21,25H2,1H3.

What are the key properties of 5-[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]-3-ethylpentanal?

5-[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]-3-ethylpentanal has a molecular weight of 697.83 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-3-ethylpentanal is sourced from PubChem (CID 176662105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).