N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C28H23ClN2O3 — CID 124722269

IUPACN-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1
InChIInChI=1S/C28H23ClN2O3/c29-19-9-11-20(12-10-19)30-26(32)17-7-4-8-21(13-17)31-27(33)24-18-14-22(16-5-2-1-3-6-16)23(15-18)25(24)28(31)34/h1-13,18,22-25H,14-15H2,(H,30,32)/t18-,22+,23+,24+,25-/m0/s1
InChIKeyRBGSEQTVCUGZGY-CWVZODRYSA-N
MW470.96 g/mol
LogP5.52
Rot. Bonds4

About N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 124722269) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID124722269
Molecular FormulaC28H23ClN2O3
Molecular Weight470.96 g/mol
Exact Mass470.14
IUPAC NameN-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1
InChIInChI=1S/C28H23ClN2O3/c29-19-9-11-20(12-10-19)30-26(32)17-7-4-8-21(13-17)31-27(33)24-18-14-22(16-5-2-1-3-6-16)23(15-18)25(24)28(31)34/h1-13,18,22-25H,14-15H2,(H,30,32)/t18-,22+,23+,24+,25-/m0/s1
InChIKeyRBGSEQTVCUGZGY-CWVZODRYSA-N
XLogP5.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98338341
N-(2,6-dimethylphenyl)-3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715869
3-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 6567493
3-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methylphenyl)benzamide
CID 124776214
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 5108510
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808166
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808160
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
3-[(1S,2R,6R,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 124722269) is N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is RBGSEQTVCUGZGY-CWVZODRYSA-N. The full InChI is InChI=1S/C28H23ClN2O3/c29-19-9-11-20(12-10-19)30-26(32)17-7-4-8-21(13-17)31-27(33)24-18-14-22(16-5-2-1-3-6-16)23(15-18)25(24)28(31)34/h1-13,18,22-25H,14-15H2,(H,30,32)/t18-,22+,23+,24+,25-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 470.96 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 124722269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).