2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione

C19H18FN3O3 — CID 90830620

IUPAC2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
SMILESO=C1C/C(=N\CCN2CCCC2)C(=O)c2oc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C19H18FN3O3/c20-13-5-3-12(4-6-13)19-22-16-15(24)11-14(17(25)18(16)26-19)21-7-10-23-8-1-2-9-23/h3-6H,1-2,7-11H2/b21-14+
InChIKeyAYVYOTFBZWTIEE-KGENOOAVSA-N
MW355.37 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione

2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione (PubChem CID 90830620) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
PubChem CID90830620
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
SMILESO=C1C/C(=N\CCN2CCCC2)C(=O)c2oc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C19H18FN3O3/c20-13-5-3-12(4-6-13)19-22-16-15(24)11-14(17(25)18(16)26-19)21-7-10-23-8-1-2-9-23/h3-6H,1-2,7-11H2/b21-14+
InChIKeyAYVYOTFBZWTIEE-KGENOOAVSA-N
XLogP2.79
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione
CID 10172988
2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
CID 91025052
2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione
CID 91371698
2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91417969
2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 67210392
1-[5-(4-fluorophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 19760928
N-[4-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-pyrrolidin-1-ylpropanamide
CID 56794468
8-(4-fluorophenyl)-6-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2,7-naphthyridin-1-one
CID 25051126
3-(4-fluorophenyl)-4-(2-piperidin-1-ylethyl)-1,2-oxazole
CID 75204034
2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 53009753

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione (CID 90830620) is 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione is O=C1C/C(=N\CCN2CCCC2)C(=O)c2oc(-c3ccc(F)cc3)nc21.
What is the InChIKey of 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione?
The InChIKey is AYVYOTFBZWTIEE-KGENOOAVSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-13-5-3-12(4-6-13)19-22-16-15(24)11-14(17(25)18(16)26-19)21-7-10-23-8-1-2-9-23/h3-6H,1-2,7-11H2/b21-14+.
What are the key properties of 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione?
2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione has a molecular weight of 355.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 90830620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).