1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea

C24H23FN4O4 — CID 151176246

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C1CCC(n2ccc3ccc(CNC(=O)NCCc4ccc(F)cc4)cc3c2=O)C(=O)N1
InChIInChI=1S/C24H23FN4O4/c25-18-5-2-15(3-6-18)9-11-26-24(33)27-14-16-1-4-17-10-12-29(23(32)19(17)13-16)20-7-8-21(30)28-22(20)31/h1-6,10,12-13,20H,7-9,11,14H2,(H2,26,27,33)(H,28,30,31)
InChIKeyNDHZONOYMNROPP-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.16
Rot. Bonds6

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 151176246) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID151176246
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C1CCC(n2ccc3ccc(CNC(=O)NCCc4ccc(F)cc4)cc3c2=O)C(=O)N1
InChIInChI=1S/C24H23FN4O4/c25-18-5-2-15(3-6-18)9-11-26-24(33)27-14-16-1-4-17-10-12-29(23(32)19(17)13-16)20-7-8-21(30)28-22(20)31/h1-6,10,12-13,20H,7-9,11,14H2,(H2,26,27,33)(H,28,30,31)
InChIKeyNDHZONOYMNROPP-UHFFFAOYSA-N
XLogP2.16
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea with MolForge

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Related Compounds

3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
CID 142469980
(3R)-3-(6-ethyl-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 166478748
1-[2-(4-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898570
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91180408
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 90712002
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108898959
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 151176246) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C1CCC(n2ccc3ccc(CNC(=O)NCCc4ccc(F)cc4)cc3c2=O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is NDHZONOYMNROPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-18-5-2-15(3-6-18)9-11-26-24(33)27-14-16-1-4-17-10-12-29(23(32)19(17)13-16)20-7-8-21(30)28-22(20)31/h1-6,10,12-13,20H,7-9,11,14H2,(H2,26,27,33)(H,28,30,31).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 450.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 151176246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).