3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one

C29H31FN4O3 — CID 3546443

IUPAC3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H31FN4O3/c1-37-20-6-15-34-27(23-7-2-3-8-24(23)29(34)36)31-22-13-11-21(12-14-22)28(35)33-18-16-32(17-19-33)26-10-5-4-9-25(26)30/h2-5,7-14,27,31H,6,15-20H2,1H3
InChIKeySBLVENPXAIOOJN-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.39
Rot. Bonds8

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

3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (PubChem CID 3546443) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
PubChem CID3546443
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H31FN4O3/c1-37-20-6-15-34-27(23-7-2-3-8-24(23)29(34)36)31-22-13-11-21(12-14-22)28(35)33-18-16-32(17-19-33)26-10-5-4-9-25(26)30/h2-5,7-14,27,31H,6,15-20H2,1H3
InChIKeySBLVENPXAIOOJN-UHFFFAOYSA-N
XLogP4.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42663516
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one (CID 3546443) is 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is COCCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
The InChIKey is SBLVENPXAIOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-37-20-6-15-34-27(23-7-2-3-8-24(23)29(34)36)31-22-13-11-21(12-14-22)28(35)33-18-16-32(17-19-33)26-10-5-4-9-25(26)30/h2-5,7-14,27,31H,6,15-20H2,1H3.
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one?
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one has a molecular weight of 502.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 3546443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).