[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate

C17H16ClNO4 — CID 59164741

IUPAC[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)OC1CC2CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C17H16ClNO4/c1-8(20)23-13-7-9-6-12(13)15-14(9)16(21)19(17(15)22)11-4-2-10(18)3-5-11/h2-5,9,12-15H,6-7H2,1H3
InChIKeyCNAPOBFWRAKCGM-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.42
Rot. Bonds2

About [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate

[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate (PubChem CID 59164741) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
PubChem CID59164741
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)OC1CC2CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C17H16ClNO4/c1-8(20)23-13-7-9-6-12(13)15-14(9)16(21)19(17(15)22)11-4-2-10(18)3-5-11/h2-5,9,12-15H,6-7H2,1H3
InChIKeyCNAPOBFWRAKCGM-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808219
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98409224
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The IUPAC name of [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate (CID 59164741) is [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate.
What is the SMILES notation for [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The canonical SMILES for [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate is CC(=O)OC1CC2CC1C1C(=O)N(c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The InChIKey is CNAPOBFWRAKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-8(20)23-13-7-9-6-12(13)15-14(9)16(21)19(17(15)22)11-4-2-10(18)3-5-11/h2-5,9,12-15H,6-7H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
[4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate has a molecular weight of 333.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate is sourced from PubChem (CID 59164741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).