2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

C31H37FN4O4 — CID 45173383

IUPAC2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCC1(C)CC(N2C(=O)c3cccc(N4CCCC(C(=O)N5CCN(c6ccccc6F)CC5)C4)c3C2=O)CCO1
InChIInChI=1S/C31H37FN4O4/c1-31(2)19-22(12-18-40-31)36-29(38)23-8-5-11-26(27(23)30(36)39)35-13-6-7-21(20-35)28(37)34-16-14-33(15-17-34)25-10-4-3-9-24(25)32/h3-5,8-11,21-22H,6-7,12-20H2,1-2H3
InChIKeyNYDSODZWARAOGE-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.94
Rot. Bonds4

About 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45173383) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID45173383
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCC1(C)CC(N2C(=O)c3cccc(N4CCCC(C(=O)N5CCN(c6ccccc6F)CC5)C4)c3C2=O)CCO1
InChIInChI=1S/C31H37FN4O4/c1-31(2)19-22(12-18-40-31)36-29(38)23-8-5-11-26(27(23)30(36)39)35-13-6-7-21(20-35)28(37)34-16-14-33(15-17-34)25-10-4-3-9-24(25)32/h3-5,8-11,21-22H,6-7,12-20H2,1-2H3
InChIKeyNYDSODZWARAOGE-UHFFFAOYSA-N
XLogP3.94
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42484936
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 129426413
2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42172001
6-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 95086059
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118403
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45173908
2,2,2-trifluoro-1-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344243
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
2-cyclohexyl-4-piperidin-1-ylisoindole-1,3-dione
CID 139204663
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904799
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (CID 45173383) is 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is CC1(C)CC(N2C(=O)c3cccc(N4CCCC(C(=O)N5CCN(c6ccccc6F)CC5)C4)c3C2=O)CCO1.
What is the InChIKey of 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is NYDSODZWARAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-31(2)19-22(12-18-40-31)36-29(38)23-8-5-11-26(27(23)30(36)39)35-13-6-7-21(20-35)28(37)34-16-14-33(15-17-34)25-10-4-3-9-24(25)32/h3-5,8-11,21-22H,6-7,12-20H2,1-2H3.
What are the key properties of 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 548.66 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45173383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).