2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole

C21H21NO — CID 58273023

IUPAC2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1cccc2c1[C@]1(CC2)CCc2cccc(C3=NCCO3)c21
InChIInChI=1S/C21H21NO/c1-14-4-2-5-15-8-10-21(18(14)15)11-9-16-6-3-7-17(19(16)21)20-22-12-13-23-20/h2-7H,8-13H2,1H3/t21-/m0/s1
InChIKeyHJGZDBMJCPPKJU-NRFANRHFSA-N
MW303.41 g/mol
LogP3.95
Rot. Bonds1

About 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole

2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 58273023) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole
PubChem CID58273023
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1cccc2c1[C@]1(CC2)CCc2cccc(C3=NCCO3)c21
InChIInChI=1S/C21H21NO/c1-14-4-2-5-15-8-10-21(18(14)15)11-9-16-6-3-7-17(19(16)21)20-22-12-13-23-20/h2-7H,8-13H2,1H3/t21-/m0/s1
InChIKeyHJGZDBMJCPPKJU-NRFANRHFSA-N
XLogP3.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole (CID 58273023) is 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole is Cc1cccc2c1[C@]1(CC2)CCc2cccc(C3=NCCO3)c21.
What is the InChIKey of 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is HJGZDBMJCPPKJU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO/c1-14-4-2-5-15-8-10-21(18(14)15)11-9-16-6-3-7-17(19(16)21)20-22-12-13-23-20/h2-7H,8-13H2,1H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole?
2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 303.41 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58273023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).