3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C28H33FN8O3 — CID 25264664

IUPAC3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCn1c(CN2CCC(N3CCOC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33FN8O3/c1-2-36-22(17-34-9-6-18(7-10-34)37-13-16-40-28(37)38)31-24-26(35-11-14-39-15-12-35)32-25(33-27(24)36)23-19-5-8-30-21(19)4-3-20(23)29/h3-5,8,18,30H,2,6-7,9-17H2,1H3
InChIKeyOBJWSSBKZRCJGE-UHFFFAOYSA-N
MW548.62 g/mol
LogP3.39
Rot. Bonds6

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

3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 25264664) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID25264664
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCn1c(CN2CCC(N3CCOC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33FN8O3/c1-2-36-22(17-34-9-6-18(7-10-34)37-13-16-40-28(37)38)31-24-26(35-11-14-39-15-12-35)32-25(33-27(24)36)23-19-5-8-30-21(19)4-3-20(23)29/h3-5,8,18,30H,2,6-7,9-17H2,1H3
InChIKeyOBJWSSBKZRCJGE-UHFFFAOYSA-N
XLogP3.39
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 25264664) is 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one is CCn1c(CN2CCC(N3CCOC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is OBJWSSBKZRCJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-2-36-22(17-34-9-6-18(7-10-34)37-13-16-40-28(37)38)31-24-26(35-11-14-39-15-12-35)32-25(33-27(24)36)23-19-5-8-30-21(19)4-3-20(23)29/h3-5,8,18,30H,2,6-7,9-17H2,1H3.
What are the key properties of 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 548.62 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25264664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).