2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

C18H22FN3O2 — CID 145235373

IUPAC2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)CF)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1C)C2
InChIInChI=1S/C18H22FN3O2/c1-11-4-2-3-5-15(11)22-10-13-7-6-12(8-14(13)18(22)24)17(20)21-16(23)9-19/h6-8,11,15H,2-5,9-10H2,1H3,(H2,20,21,23)/t11-,15?/m1/s1
InChIKeyQPJJASOLRVWPLE-ZRKZCGFPSA-N
MW331.39 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (PubChem CID 145235373) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
PubChem CID145235373
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)CF)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1C)C2
InChIInChI=1S/C18H22FN3O2/c1-11-4-2-3-5-15(11)22-10-13-7-6-12(8-14(13)18(22)24)17(20)21-16(23)9-19/h6-8,11,15H,2-5,9-10H2,1H3,(H2,20,21,23)/t11-,15?/m1/s1
InChIKeyQPJJASOLRVWPLE-ZRKZCGFPSA-N
XLogP2.63
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The IUPAC name of 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (CID 145235373) is 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is [H]/N=C(\NC(=O)CF)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1C)C2.
What is the InChIKey of 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The InChIKey is QPJJASOLRVWPLE-ZRKZCGFPSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11-4-2-3-5-15(11)22-10-13-7-6-12(8-14(13)18(22)24)17(20)21-16(23)9-19/h6-8,11,15H,2-5,9-10H2,1H3,(H2,20,21,23)/t11-,15?/m1/s1.
What are the key properties of 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide has a molecular weight of 331.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2R)-2-methylcyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is sourced from PubChem (CID 145235373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).