1-[3-[[(4aS)-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]azetidin-1-yl]ethanone

C41H46F2N6O6 — CID 176663206

About 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone

1-[3-[[(4aS)-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]azetidin-1-yl]ethanone (PubChem CID 176663206) has the molecular formula C41H46F2N6O6 and a molecular weight of 756.85 g/mol. Its IUPAC name is 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone
• PubChem CID: 176663206
• Molecular Formula: C41H46F2N6O6
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.34
• IUPAC Name: 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCCC5N(CC5CN(C(C)=O)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C41H46F2N6O6/c1-5-28-30(42)10-9-26-16-27(51)17-29(32(26)28)35-34(43)36-33(38(44-35)53-4)37(48-14-15-54-22-40(3,52)21-48)46-39(45-36)55-23-41-11-6-8-31(41)47(13-7-12-41)18-25-19-49(20-25)24(2)50/h1,9-10,16-17,25,31,51-52H,6-8,11-15,18-23H2,2-4H3/t31?,40-,41+/m0/s1
• InChIKey: SHBKPLDNUFTGGC-RICFJRLXSA-N
• XLogP: 4.90
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	4.90
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)-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]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone (CID 176663206) is 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCCC5N(CC5CN(C(C)=O)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone?

The InChIKey is SHBKPLDNUFTGGC-RICFJRLXSA-N. The full InChI is InChI=1S/C41H46F2N6O6/c1-5-28-30(42)10-9-26-16-27(51)17-29(32(26)28)35-34(43)36-33(38(44-35)53-4)37(48-14-15-54-22-40(3,52)21-48)46-39(45-36)55-23-41-11-6-8-31(41)47(13-7-12-41)18-25-19-49(20-25)24(2)50/h1,9-10,16-17,25,31,51-52H,6-8,11-15,18-23H2,2-4H3/t31?,40-,41+/m0/s1.

What are the key properties of 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone?

1-[3-[[(4aS)-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]azetidin-1-yl]ethanone has a molecular weight of 756.85 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(4aS)-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]azetidin-1-yl]ethanone is sourced from PubChem (CID 176663206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).