5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione

C23H30FN7O3 — CID 143278822

IUPAC5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione
SMILESCCC1CN(c2nc3[nH]c(=O)[nH]c3[nH]c2=O)CCN1C1CCN(Cc2ccc(O)cc2F)CC1
InChIInChI=1S/C23H30FN7O3/c1-2-15-13-30(21-22(33)26-20-19(25-21)27-23(34)28-20)9-10-31(15)16-5-7-29(8-6-16)12-14-3-4-17(32)11-18(14)24/h3-4,11,15-16,32H,2,5-10,12-13H2,1H3,(H3,25,26,27,28,33,34)
InChIKeyVLWJDXBFVJHYJZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.35
Rot. Bonds5

About 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione

5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione (PubChem CID 143278822) has the molecular formula C23H30FN7O3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione.

Molecular Properties

Compound Name5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione
PubChem CID143278822
Molecular FormulaC23H30FN7O3
Molecular Weight471.54 g/mol
Exact Mass471.24
IUPAC Name5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione
SMILESCCC1CN(c2nc3[nH]c(=O)[nH]c3[nH]c2=O)CCN1C1CCN(Cc2ccc(O)cc2F)CC1
InChIInChI=1S/C23H30FN7O3/c1-2-15-13-30(21-22(33)26-20-19(25-21)27-23(34)28-20)9-10-31(15)16-5-7-29(8-6-16)12-14-3-4-17(32)11-18(14)24/h3-4,11,15-16,32H,2,5-10,12-13H2,1H3,(H3,25,26,27,28,33,34)
InChIKeyVLWJDXBFVJHYJZ-UHFFFAOYSA-N
XLogP1.35
TPSA124.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione?
The IUPAC name of 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione (CID 143278822) is 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione.
What is the SMILES notation for 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione?
The canonical SMILES for 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione is CCC1CN(c2nc3[nH]c(=O)[nH]c3[nH]c2=O)CCN1C1CCN(Cc2ccc(O)cc2F)CC1.
What is the InChIKey of 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione?
The InChIKey is VLWJDXBFVJHYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O3/c1-2-15-13-30(21-22(33)26-20-19(25-21)27-23(34)28-20)9-10-31(15)16-5-7-29(8-6-16)12-14-3-4-17(32)11-18(14)24/h3-4,11,15-16,32H,2,5-10,12-13H2,1H3,(H3,25,26,27,28,33,34).
What are the key properties of 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione?
5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione has a molecular weight of 471.54 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione is sourced from PubChem (CID 143278822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).