(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C21H18N2O4 — CID 51345713

IUPAC(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C21H18N2O4/c24-20-18-13-10-16(12-6-8-15(9-7-12)23(26)27)17(11-13)19(18)21(25)22(20)14-4-2-1-3-5-14/h1-9,13,16-19H,10-11H2/t13-,16+,17-,18-,19+/m1/s1
InChIKeyWHPDWMWPFYXOJV-RJEZFDHBSA-N
MW362.39 g/mol
LogP3.52
Rot. Bonds3

About (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 51345713) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID51345713
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C21H18N2O4/c24-20-18-13-10-16(12-6-8-15(9-7-12)23(26)27)17(11-13)19(18)21(25)22(20)14-4-2-1-3-5-14/h1-9,13,16-19H,10-11H2/t13-,16+,17-,18-,19+/m1/s1
InChIKeyWHPDWMWPFYXOJV-RJEZFDHBSA-N
XLogP3.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98281066
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546791
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
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,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277845
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644858
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 51345713) is (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccccc1)[C@H](c1ccc([N+](=O)[O-])cc1)C3.
What is the InChIKey of (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WHPDWMWPFYXOJV-RJEZFDHBSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20-18-13-10-16(12-6-8-15(9-7-12)23(26)27)17(11-13)19(18)21(25)22(20)14-4-2-1-3-5-14/h1-9,13,16-19H,10-11H2/t13-,16+,17-,18-,19+/m1/s1.
What are the key properties of (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 362.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 51345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).