1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone

C42H48F2N6O6 — CID 176754022

About 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 176754022) has the molecular formula C42H48F2N6O6 and a molecular weight of 770.88 g/mol. Its IUPAC name is 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 176754022
• Molecular Formula: C42H48F2N6O6
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.36
• IUPAC Name: 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CC5CCN(C(C)=O)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H48F2N6O6/c1-5-29-31(43)10-9-27-18-28(52)19-30(33(27)29)36-35(44)37-34(39(45-36)54-4)38(50-16-17-55-23-41(3,53)22-50)47-40(46-37)56-24-42-12-6-8-32(42)49(14-7-13-42)21-26-11-15-48(20-26)25(2)51/h1,9-10,18-19,26,32,52-53H,6-8,11-17,20-24H2,2-4H3/t26?,32-,41+,42-/m1/s1
• InChIKey: TZRKDADSIYXVOS-AXIYUYDKSA-N
• XLogP: 5.29
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 176754022) is 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CC5CCN(C(C)=O)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is TZRKDADSIYXVOS-AXIYUYDKSA-N. The full InChI is InChI=1S/C42H48F2N6O6/c1-5-29-31(43)10-9-27-18-28(52)19-30(33(27)29)36-35(44)37-34(39(45-36)54-4)38(50-16-17-55-23-41(3,53)22-50)47-40(46-37)56-24-42-12-6-8-32(42)49(14-7-13-42)21-26-11-15-48(20-26)25(2)51/h1,9-10,18-19,26,32,52-53H,6-8,11-17,20-24H2,2-4H3/t26?,32-,41+,42-/m1/s1.

What are the key properties of 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 770.88 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(4aS,7aR)-4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 176754022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).