9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H33FN8O3 — CID 25265385

IUPAC9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1c(CN2CCC3(CC2)CNC(=O)CO3)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33FN8O3/c1-2-37-21(15-35-9-6-28(7-10-35)17-31-22(38)16-40-28)32-24-26(36-11-13-39-14-12-36)33-25(34-27(24)37)23-18-5-8-30-20(18)4-3-19(23)29/h3-5,8,30H,2,6-7,9-17H2,1H3,(H,31,38)
InChIKeyYTDANKAWZPXJCZ-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.45
Rot. Bonds5

About 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 25265385) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID25265385
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1c(CN2CCC3(CC2)CNC(=O)CO3)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33FN8O3/c1-2-37-21(15-35-9-6-28(7-10-35)17-31-22(38)16-40-28)32-24-26(36-11-13-39-14-12-36)33-25(34-27(24)37)23-18-5-8-30-20(18)4-3-19(23)29/h3-5,8,30H,2,6-7,9-17H2,1H3,(H,31,38)
InChIKeyYTDANKAWZPXJCZ-UHFFFAOYSA-N
XLogP2.45
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 25265385) is 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCn1c(CN2CCC3(CC2)CNC(=O)CO3)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YTDANKAWZPXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-2-37-21(15-35-9-6-28(7-10-35)17-31-22(38)16-40-28)32-24-26(36-11-13-39-14-12-36)33-25(34-27(24)37)23-18-5-8-30-20(18)4-3-19(23)29/h3-5,8,30H,2,6-7,9-17H2,1H3,(H,31,38).
What are the key properties of 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 548.62 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 25265385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).