3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C19H17ClFN3O3 — CID 136532492

IUPAC3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESO=C(Cn1c(=O)[nH]c2ccccc21)N1CCOC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C19H17ClFN3O3/c20-14-9-12(21)5-6-13(14)17-10-23(7-8-27-17)18(25)11-24-16-4-2-1-3-15(16)22-19(24)26/h1-6,9,17H,7-8,10-11H2,(H,22,26)
InChIKeyJKBSYQXGYUDKSX-UHFFFAOYSA-N
MW389.81 g/mol
LogP2.72
Rot. Bonds3

About 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 136532492) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one
PubChem CID136532492
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one
SMILESO=C(Cn1c(=O)[nH]c2ccccc21)N1CCOC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C19H17ClFN3O3/c20-14-9-12(21)5-6-13(14)17-10-23(7-8-27-17)18(25)11-24-16-4-2-1-3-15(16)22-19(24)26/h1-6,9,17H,7-8,10-11H2,(H,22,26)
InChIKeyJKBSYQXGYUDKSX-UHFFFAOYSA-N
XLogP2.72
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 136532492) is 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one is O=C(Cn1c(=O)[nH]c2ccccc21)N1CCOC(c2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
The InChIKey is JKBSYQXGYUDKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c20-14-9-12(21)5-6-13(14)17-10-23(7-8-27-17)18(25)11-24-16-4-2-1-3-15(16)22-19(24)26/h1-6,9,17H,7-8,10-11H2,(H,22,26).
What are the key properties of 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one?
3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 389.81 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 136532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).