2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one

C21H22FN5O2 — CID 67561113

IUPAC2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one
SMILESCCN1C(=O)c2cccc(N3CCN(c4n[nH]c5cc(F)ccc45)CC3)c2C1O
InChIInChI=1S/C21H22FN5O2/c1-2-27-20(28)15-4-3-5-17(18(15)21(27)29)25-8-10-26(11-9-25)19-14-7-6-13(22)12-16(14)23-24-19/h3-7,12,21,29H,2,8-11H2,1H3,(H,23,24)
InChIKeyNPEPGJQFMVPOHL-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.50
Rot. Bonds3

About 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one

2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 67561113) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one
PubChem CID67561113
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one
SMILESCCN1C(=O)c2cccc(N3CCN(c4n[nH]c5cc(F)ccc45)CC3)c2C1O
InChIInChI=1S/C21H22FN5O2/c1-2-27-20(28)15-4-3-5-17(18(15)21(27)29)25-8-10-26(11-9-25)19-14-7-6-13(22)12-16(14)23-24-19/h3-7,12,21,29H,2,8-11H2,1H3,(H,23,24)
InChIKeyNPEPGJQFMVPOHL-UHFFFAOYSA-N
XLogP2.50
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one (CID 67561113) is 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one is CCN1C(=O)c2cccc(N3CCN(c4n[nH]c5cc(F)ccc45)CC3)c2C1O.
What is the InChIKey of 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is NPEPGJQFMVPOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-2-27-20(28)15-4-3-5-17(18(15)21(27)29)25-8-10-26(11-9-25)19-14-7-6-13(22)12-16(14)23-24-19/h3-7,12,21,29H,2,8-11H2,1H3,(H,23,24).
What are the key properties of 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one?
2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 395.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 67561113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).