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

C18H18ClN3O3 — CID 98305408

IUPAC1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3/c19-12-5-7-13(8-6-12)21-18(25)20-9-22-16(23)14-10-1-2-11(4-3-10)15(14)17(22)24/h1-2,5-8,10-11,14-15H,3-4,9H2,(H2,20,21,25)/t10-,11-,14-,15-/m0/s1
InChIKeyBKPABPPMLOGNSS-GVARAGBVSA-N
MW359.81 g/mol
LogP2.62
Rot. Bonds3

About 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

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 (PubChem CID 98305408) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
PubChem CID98305408
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3/c19-12-5-7-13(8-6-12)21-18(25)20-9-22-16(23)14-10-1-2-11(4-3-10)15(14)17(22)24/h1-2,5-8,10-11,14-15H,3-4,9H2,(H2,20,21,25)/t10-,11-,14-,15-/m0/s1
InChIKeyBKPABPPMLOGNSS-GVARAGBVSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.62
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-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
CID 53277010
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)ethyl]urea
CID 53276983
1-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 98305396
1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98231849
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
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126387003
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 19164068
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98278913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is BKPABPPMLOGNSS-GVARAGBVSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-12-5-7-13(8-6-12)21-18(25)20-9-22-16(23)14-10-1-2-11(4-3-10)15(14)17(22)24/h1-2,5-8,10-11,14-15H,3-4,9H2,(H2,20,21,25)/t10-,11-,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.81 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).