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

C21H25ClFN3O3 — CID 44537976

IUPAC3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C(C)C
InChIInChI=1S/C21H25ClFN3O3/c1-11(2)25(12(3)4)21(29)24-17-10-18(16(23)9-15(17)22)26-19(27)13-7-5-6-8-14(13)20(26)28/h9-12H,5-8H2,1-4H3,(H,24,29)
InChIKeyFVOZYOFOTVBWAW-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.87
Rot. Bonds4

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

3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea (PubChem CID 44537976) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea
PubChem CID44537976
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C(C)C
InChIInChI=1S/C21H25ClFN3O3/c1-11(2)25(12(3)4)21(29)24-17-10-18(16(23)9-15(17)22)26-19(27)13-7-5-6-8-14(13)20(26)28/h9-12H,5-8H2,1-4H3,(H,24,29)
InChIKeyFVOZYOFOTVBWAW-UHFFFAOYSA-N
XLogP4.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea (CID 44537976) is 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C(C)C.
What is the InChIKey of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea?
The InChIKey is FVOZYOFOTVBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-11(2)25(12(3)4)21(29)24-17-10-18(16(23)9-15(17)22)26-19(27)13-7-5-6-8-14(13)20(26)28/h9-12H,5-8H2,1-4H3,(H,24,29).
What are the key properties of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea?
3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea has a molecular weight of 421.90 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 44537976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).