1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea

C23H20ClN3O3 — CID 66491102

IUPAC1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3/c24-16-5-7-17(8-6-16)26-23(30)25-12-13-1-9-18(10-2-13)27-21(28)19-14-3-4-15(11-14)20(19)22(27)29/h1-10,14-15,19-20H,11-12H2,(H2,25,26,30)
InChIKeyZKYJEWGAXTXVDB-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.97
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea

1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea (PubChem CID 66491102) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
PubChem CID66491102
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3/c24-16-5-7-17(8-6-16)26-23(30)25-12-13-1-9-18(10-2-13)27-21(28)19-14-3-4-15(11-14)20(19)22(27)29/h1-10,14-15,19-20H,11-12H2,(H2,25,26,30)
InChIKeyZKYJEWGAXTXVDB-UHFFFAOYSA-N
XLogP3.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172
1-(4-bromophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
CID 66491106
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
CID 56795409
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
N-[(4-chlorophenyl)methyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98367263
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733
methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118013488

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea (CID 66491102) is 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea is O=C(NCc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea?
The InChIKey is ZKYJEWGAXTXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c24-16-5-7-17(8-6-16)26-23(30)25-12-13-1-9-18(10-2-13)27-21(28)19-14-3-4-15(11-14)20(19)22(27)29/h1-10,14-15,19-20H,11-12H2,(H2,25,26,30).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea?
1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea has a molecular weight of 421.88 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea is sourced from PubChem (CID 66491102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).