N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C24H30FN3O4 — CID 55548402

IUPACN-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1F
InChIInChI=1S/C24H30FN3O4/c1-14(2)12-20(28-23(31)17-6-4-5-7-18(17)24(28)32)22(30)27-11-10-26-21(29)16-9-8-15(3)19(25)13-16/h4-5,8-9,13-14,17-18,20H,6-7,10-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyDWLXSFPZJUZGFX-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.35
Rot. Bonds8

About N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 55548402) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID55548402
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC NameN-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1F
InChIInChI=1S/C24H30FN3O4/c1-14(2)12-20(28-23(31)17-6-4-5-7-18(17)24(28)32)22(30)27-11-10-26-21(29)16-9-8-15(3)19(25)13-16/h4-5,8-9,13-14,17-18,20H,6-7,10-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyDWLXSFPZJUZGFX-UHFFFAOYSA-N
XLogP2.35
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
CID 124726914
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxy-3-fluorophenyl)-4-methylpentanamide
CID 55916647
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 55548402) is N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1F.
What is the InChIKey of N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is DWLXSFPZJUZGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-14(2)12-20(28-23(31)17-6-4-5-7-18(17)24(28)32)22(30)27-11-10-26-21(29)16-9-8-15(3)19(25)13-16/h4-5,8-9,13-14,17-18,20H,6-7,10-12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 443.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 55548402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).