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

C25H23FN4O2 — CID 20855901

IUPAC7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O2/c26-20-6-8-21(9-7-20)28-11-13-29(14-12-28)24(31)22-5-1-4-19-17-30(25(32)23(19)22)16-18-3-2-10-27-15-18/h1-10,15H,11-14,16-17H2
InChIKeyPLMAXMVSKXIAQY-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.34
Rot. Bonds4

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

7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one (PubChem CID 20855901) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
PubChem CID20855901
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O2/c26-20-6-8-21(9-7-20)28-11-13-29(14-12-28)24(31)22-5-1-4-19-17-30(25(32)23(19)22)16-18-3-2-10-27-15-18/h1-10,15H,11-14,16-17H2
InChIKeyPLMAXMVSKXIAQY-UHFFFAOYSA-N
XLogP3.34
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 5309062
7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
CID 7709395
3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
CID 7061762
2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
CID 155512771
N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 3239696
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
CID 46253855
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(4R)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 98324872
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78873933
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one (CID 20855901) is 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one is O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one?
The InChIKey is PLMAXMVSKXIAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-20-6-8-21(9-7-20)28-11-13-29(14-12-28)24(31)22-5-1-4-19-17-30(25(32)23(19)22)16-18-3-2-10-27-15-18/h1-10,15H,11-14,16-17H2.
What are the key properties of 7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one?
7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one has a molecular weight of 430.48 g/mol, XLogP of 3.34, 4 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-(pyridin-3-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 20855901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).