[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone

C24H24N2O3 — CID 162636432

IUPAC[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c27-23(18-10-8-17(9-11-18)22-13-25-16-29-22)26-14-19-5-4-12-24(28,21(19)15-26)20-6-2-1-3-7-20/h1-3,6-11,13,16,19,21,28H,4-5,12,14-15H2/t19-,21+,24+/m0/s1
InChIKeyALXABJOKQKZDTN-XZDHIHRUSA-N
MW388.47 g/mol
LogP4.10
Rot. Bonds3

About [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone

[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (PubChem CID 162636432) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
PubChem CID162636432
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C24H24N2O3/c27-23(18-10-8-17(9-11-18)22-13-25-16-29-22)26-14-19-5-4-12-24(28,21(19)15-26)20-6-2-1-3-7-20/h1-3,6-11,13,16,19,21,28H,4-5,12,14-15H2/t19-,21+,24+/m0/s1
InChIKeyALXABJOKQKZDTN-XZDHIHRUSA-N
XLogP4.10
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 135088980
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
CID 135120842
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
CID 138998156
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (CID 162636432) is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2cnco2)cc1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The InChIKey is ALXABJOKQKZDTN-XZDHIHRUSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(18-10-8-17(9-11-18)22-13-25-16-29-22)26-14-19-5-4-12-24(28,21(19)15-26)20-6-2-1-3-7-20/h1-3,6-11,13,16,19,21,28H,4-5,12,14-15H2/t19-,21+,24+/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone has a molecular weight of 388.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 162636432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).