2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide

C21H20ClFN2O3 — CID 126458111

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O3/c22-18-10-14(23)8-7-13(18)12-25-19(16-5-1-2-6-17(16)21(25)27)20(26)24-11-15-4-3-9-28-15/h1-2,5-8,10,15,19H,3-4,9,11-12H2,(H,24,26)
InChIKeyGWILXKCYDKKXEU-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.47
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide

2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 126458111) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID126458111
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O3/c22-18-10-14(23)8-7-13(18)12-25-19(16-5-1-2-6-17(16)21(25)27)20(26)24-11-15-4-3-9-28-15/h1-2,5-8,10,15,19H,3-4,9,11-12H2,(H,24,26)
InChIKeyGWILXKCYDKKXEU-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide (CID 126458111) is 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide is O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is GWILXKCYDKKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-18-10-14(23)8-7-13(18)12-25-19(16-5-1-2-6-17(16)21(25)27)20(26)24-11-15-4-3-9-28-15/h1-2,5-8,10,15,19H,3-4,9,11-12H2,(H,24,26).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 402.85 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 126458111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).