1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C21H16FN3O2 — CID 5329892

IUPAC1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(F)c1
InChIInChI=1S/C21H16FN3O2/c22-14-3-1-4-16(11-14)25-21(27)24-15-9-7-13(8-10-15)17-5-2-6-18-19(17)12-23-20(18)26/h1-11H,12H2,(H,23,26)(H2,24,25,27)
InChIKeyZIWRSRUJVKEMTR-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.38
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 5329892) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID5329892
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(F)c1
InChIInChI=1S/C21H16FN3O2/c22-14-3-1-4-16(11-14)25-21(27)24-15-9-7-13(8-10-15)17-5-2-6-18-19(17)12-23-20(18)26/h1-11H,12H2,(H,23,26)(H2,24,25,27)
InChIKeyZIWRSRUJVKEMTR-UHFFFAOYSA-N
XLogP4.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 5329892) is 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is ZIWRSRUJVKEMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-14-3-1-4-16(11-14)25-21(27)24-15-9-7-13(8-10-15)17-5-2-6-18-19(17)12-23-20(18)26/h1-11H,12H2,(H,23,26)(H2,24,25,27).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 361.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 5329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).