2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide

C16H14ClFN2O3 — CID 7774560

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H14ClFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11+
InChIKeyNZTCFLZWJABRFA-PHIMTYICSA-N
MW336.75 g/mol
LogP2.37
Rot. Bonds3

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 7774560) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID7774560
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H14ClFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11+
InChIKeyNZTCFLZWJABRFA-PHIMTYICSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7926616
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2711737
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
CID 8817320
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2654454
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 11919459
N-(4-chloro-2-fluorophenyl)-2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8572834

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 7774560) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is NZTCFLZWJABRFA-PHIMTYICSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 336.75 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 7774560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).