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;N-methylformamide

C42H50F2N6O5 — CID 176662104

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;N-methylformamide

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;N-methylformamide (PubChem CID 176662104) has the molecular formula C42H50F2N6O5 and a molecular weight of 756.90 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;N-methylformamide.

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;N-methylformamide
• PubChem CID: 176662104
• Molecular Formula: C42H50F2N6O5
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.38
• 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;N-methylformamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC(CC)CC=O)CCC6)nc4c3F)c12.CNC=O
• InChI: InChI=1S/C40H45F2N5O4.C2H5NO/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;1-3-2-4/h2,9-10,19,22-24,26,33,49H,3,5-8,11-18,20-21,25H2,1H3;2H,1H3,(H,3,4)
• InChIKey: MQJCIDAAPVCCPF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;N-methylformamide?

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;N-methylformamide (CID 176662104) 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;N-methylformamide.

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;N-methylformamide?

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;N-methylformamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CCC(CC)CC=O)CCC6)nc4c3F)c12.CNC=O.

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;N-methylformamide?

The InChIKey is MQJCIDAAPVCCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O4.C2H5NO/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;1-3-2-4/h2,9-10,19,22-24,26,33,49H,3,5-8,11-18,20-21,25H2,1H3;2H,1H3,(H,3,4).

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;N-methylformamide?

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;N-methylformamide has a molecular weight of 756.90 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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;N-methylformamide is sourced from PubChem (CID 176662104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).