7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione

C25H24N2O3 — CID 71025933

IUPAC7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
SMILESCC12C=C(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O
InChIInChI=1S/C25H24N2O3/c1-24-13-18(21(28)27-22(24)29)14-25(2,15-24)23-26-19(16-9-5-3-6-10-16)20(30-23)17-11-7-4-8-12-17/h3-13,19-20H,14-15H2,1-2H3,(H,27,28,29)/t19-,20-,24?,25?/m0/s1
InChIKeyYKCWQUXJJSISIO-SCAKWATOSA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds3

About 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione

7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione (PubChem CID 71025933) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione.

Molecular Properties

Compound Name7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
PubChem CID71025933
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
SMILESCC12C=C(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O
InChIInChI=1S/C25H24N2O3/c1-24-13-18(21(28)27-22(24)29)14-25(2,15-24)23-26-19(16-9-5-3-6-10-16)20(30-23)17-11-7-4-8-12-17/h3-13,19-20H,14-15H2,1-2H3,(H,27,28,29)/t19-,20-,24?,25?/m0/s1
InChIKeyYKCWQUXJJSISIO-SCAKWATOSA-N
XLogP4.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The IUPAC name of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione (CID 71025933) is 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione.
What is the SMILES notation for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The canonical SMILES for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione is CC12C=C(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O.
What is the InChIKey of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The InChIKey is YKCWQUXJJSISIO-SCAKWATOSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-24-13-18(21(28)27-22(24)29)14-25(2,15-24)23-26-19(16-9-5-3-6-10-16)20(30-23)17-11-7-4-8-12-17/h3-13,19-20H,14-15H2,1-2H3,(H,27,28,29)/t19-,20-,24?,25?/m0/s1.
What are the key properties of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione has a molecular weight of 400.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-5,7-dimethyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione is sourced from PubChem (CID 71025933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).