1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea

C16H15ClFN3O3 — CID 45481866

IUPAC1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClFN3O3/c1-19-16(24)20-12-7-13(11(18)6-10(12)17)21-14(22)8-4-2-3-5-9(8)15(21)23/h6-7H,2-5H2,1H3,(H2,19,20,24)
InChIKeyKZLKGXVYAZMFKX-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.97
Rot. Bonds2

About 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea

1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea (PubChem CID 45481866) has the molecular formula C16H15ClFN3O3 and a molecular weight of 351.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea
PubChem CID45481866
Molecular FormulaC16H15ClFN3O3
Molecular Weight351.77 g/mol
Exact Mass351.08
IUPAC Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClFN3O3/c1-19-16(24)20-12-7-13(11(18)6-10(12)17)21-14(22)8-4-2-3-5-9(8)15(21)23/h6-7H,2-5H2,1H3,(H2,19,20,24)
InChIKeyKZLKGXVYAZMFKX-UHFFFAOYSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea?
The IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea (CID 45481866) is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea.
What is the SMILES notation for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea?
The canonical SMILES for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea is CNC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea?
The InChIKey is KZLKGXVYAZMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3/c1-19-16(24)20-12-7-13(11(18)6-10(12)17)21-14(22)8-4-2-3-5-9(8)15(21)23/h6-7H,2-5H2,1H3,(H2,19,20,24).
What are the key properties of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea?
1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea has a molecular weight of 351.77 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-methylurea is sourced from PubChem (CID 45481866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).