(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione

C14H14N2O3 — CID 102056557

IUPAC(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](ON3CCC[C@@H]23)C(=O)N1c1ccccc1
InChIInChI=1S/C14H14N2O3/c17-13-11-10-7-4-8-15(10)19-12(11)14(18)16(13)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
InChIKeyIVFWKPPXCNEGRE-SDDRHHMPSA-N
MW258.28 g/mol
LogP0.95
Rot. Bonds1

About (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione

(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 102056557) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID102056557
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](ON3CCC[C@@H]23)C(=O)N1c1ccccc1
InChIInChI=1S/C14H14N2O3/c17-13-11-10-7-4-8-15(10)19-12(11)14(18)16(13)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
InChIKeyIVFWKPPXCNEGRE-SDDRHHMPSA-N
XLogP0.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102434281
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986941

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 102056557) is (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](ON3CCC[C@@H]23)C(=O)N1c1ccccc1.
What is the InChIKey of (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is IVFWKPPXCNEGRE-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13-11-10-7-4-8-15(10)19-12(11)14(18)16(13)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1.
What are the key properties of (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 258.28 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 102056557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).