1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone

C42H48F2N6O5 — CID 176754034

About 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone

1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone (PubChem CID 176754034) has the molecular formula C42H48F2N6O5 and a molecular weight of 754.88 g/mol. Its IUPAC name is 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone
• PubChem CID: 176754034
• Molecular Formula: C42H48F2N6O5
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.37
• IUPAC Name: 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5CCN(C(C)=O)CC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H48F2N6O5/c1-4-30-32(43)10-9-28-22-29(52)23-31(34(28)30)37-36(44)38-35(40(45-37)53-3)39(49-16-7-20-54-21-19-49)47-41(46-38)55-25-42-13-5-8-33(42)50(15-6-14-42)24-27-11-17-48(18-12-27)26(2)51/h1,9-10,22-23,27,33,52H,5-8,11-21,24-25H2,2-3H3
• InChIKey: HMJVNDVCUOPDPK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	6.32
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 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone (CID 176754034) is 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5CCN(C(C)=O)CC5)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone?

The InChIKey is HMJVNDVCUOPDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N6O5/c1-4-30-32(43)10-9-28-22-29(52)23-31(34(28)30)37-36(44)38-35(40(45-37)53-3)39(49-16-7-20-54-21-19-49)47-41(46-38)55-25-42-13-5-8-33(42)50(15-6-14-42)24-27-11-17-48(18-12-27)26(2)51/h1,9-10,22-23,27,33,52H,5-8,11-21,24-25H2,2-3H3.

What are the key properties of 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone?

1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone has a molecular weight of 754.88 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-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]piperidin-1-yl]ethanone is sourced from PubChem (CID 176754034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).