3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

C23H31FN4O3 — CID 166223443

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c(F)c2)CC1
InChIInChI=1S/C23H31FN4O3/c1-26-10-12-27(13-11-26)15-16-6-7-20(19(24)14-16)25-21(29)8-9-28-22(30)17-4-2-3-5-18(17)23(28)31/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,25,29)
InChIKeyNZOQARLFJNNULD-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.08
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (PubChem CID 166223443) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
PubChem CID166223443
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c(F)c2)CC1
InChIInChI=1S/C23H31FN4O3/c1-26-10-12-27(13-11-26)15-16-6-7-20(19(24)14-16)25-21(29)8-9-28-22(30)17-4-2-3-5-18(17)23(28)31/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,25,29)
InChIKeyNZOQARLFJNNULD-UHFFFAOYSA-N
XLogP2.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide with MolForge

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635413
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 19590945
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (CID 166223443) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide is CN1CCN(Cc2ccc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)c(F)c2)CC1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The InChIKey is NZOQARLFJNNULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-26-10-12-27(13-11-26)15-16-6-7-20(19(24)14-16)25-21(29)8-9-28-22(30)17-4-2-3-5-18(17)23(28)31/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,25,29).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide has a molecular weight of 430.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 166223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).