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

C21H22FN5O2 — CID 18467297

IUPAC2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCN1CCN(c2n[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C21H22FN5O2/c22-14-5-6-17-18(13-14)23-24-19(17)26-10-7-25(8-11-26)9-12-27-20(28)15-3-1-2-4-16(15)21(27)29/h1-6,13,20,28H,7-12H2,(H,23,24)
InChIKeyXDZGNLKRYCHEKD-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.97
Rot. Bonds4

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

2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 18467297) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID18467297
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCN1CCN(c2n[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C21H22FN5O2/c22-14-5-6-17-18(13-14)23-24-19(17)26-10-7-25(8-11-26)9-12-27-20(28)15-3-1-2-4-16(15)21(27)29/h1-6,13,20,28H,7-12H2,(H,23,24)
InChIKeyXDZGNLKRYCHEKD-UHFFFAOYSA-N
XLogP1.97
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one (CID 18467297) is 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1CCN1CCN(c2n[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is XDZGNLKRYCHEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-14-5-6-17-18(13-14)23-24-19(17)26-10-7-25(8-11-26)9-12-27-20(28)15-3-1-2-4-16(15)21(27)29/h1-6,13,20,28H,7-12H2,(H,23,24).
What are the key properties of 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 395.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]ethyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 18467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).