7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one

C22H24FN3O3 — CID 6625129

IUPAC7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C22H24FN3O3/c1-29-14-13-26-15-16-3-2-4-19(20(16)22(26)28)21(27)25-11-9-24(10-12-25)18-7-5-17(23)6-8-18/h2-8H,9-15H2,1H3
InChIKeyNTDBJEBDDPUPCM-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.39
Rot. Bonds5

About 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one

7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one (PubChem CID 6625129) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
PubChem CID6625129
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C22H24FN3O3/c1-29-14-13-26-15-16-3-2-4-19(20(16)22(26)28)21(27)25-11-9-24(10-12-25)18-7-5-17(23)6-8-18/h2-8H,9-15H2,1H3
InChIKeyNTDBJEBDDPUPCM-UHFFFAOYSA-N
XLogP2.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The IUPAC name of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one (CID 6625129) is 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one is COCCN1Cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1=O.
What is the InChIKey of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The InChIKey is NTDBJEBDDPUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-29-14-13-26-15-16-3-2-4-19(20(16)22(26)28)21(27)25-11-9-24(10-12-25)18-7-5-17(23)6-8-18/h2-8H,9-15H2,1H3.
What are the key properties of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one has a molecular weight of 397.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 6625129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).