(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

C27H31FN8O3 — CID 25263995

IUPAC(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
SMILESCCn1c(CN2CCN3C(=O)COC[C@H]3C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C27H31FN8O3/c1-2-35-21(14-33-7-8-36-17(13-33)15-39-16-22(36)37)30-24-26(34-9-11-38-12-10-34)31-25(32-27(24)35)23-18-5-6-29-20(18)4-3-19(23)28/h3-6,17,29H,2,7-16H2,1H3/t17-/m1/s1
InChIKeyNIRFWEBPYGPIPA-QGZVFWFLSA-N
MW534.60 g/mol
LogP2.01
Rot. Bonds5

About (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (PubChem CID 25263995) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
PubChem CID25263995
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
SMILESCCn1c(CN2CCN3C(=O)COC[C@H]3C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C27H31FN8O3/c1-2-35-21(14-33-7-8-36-17(13-33)15-39-16-22(36)37)30-24-26(34-9-11-38-12-10-34)31-25(32-27(24)35)23-18-5-6-29-20(18)4-3-19(23)28/h3-6,17,29H,2,7-16H2,1H3/t17-/m1/s1
InChIKeyNIRFWEBPYGPIPA-QGZVFWFLSA-N
XLogP2.01
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (CID 25263995) is (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is CCn1c(CN2CCN3C(=O)COC[C@H]3C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The InChIKey is NIRFWEBPYGPIPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-2-35-21(14-33-7-8-36-17(13-33)15-39-16-22(36)37)30-24-26(34-9-11-38-12-10-34)31-25(32-27(24)35)23-18-5-6-29-20(18)4-3-19(23)28/h3-6,17,29H,2,7-16H2,1H3/t17-/m1/s1.
What are the key properties of (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one has a molecular weight of 534.60 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 25263995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).