(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one

C21H15NO2 — CID 15535030

IUPAC(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one
SMILESO=C1c2ccccc2[C@@H]2O[C@@H](c3ccccc3)c3ccccc3N12
InChIInChI=1S/C21H15NO2/c23-20-15-10-4-5-11-16(15)21-22(20)18-13-7-6-12-17(18)19(24-21)14-8-2-1-3-9-14/h1-13,19,21H/t19-,21-/m0/s1
InChIKeyDFDNTTSDPJLILE-FPOVZHCZSA-N
MW313.36 g/mol
LogP4.47
Rot. Bonds1

About (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one

(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one (PubChem CID 15535030) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one.

Molecular Properties

Compound Name(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one
PubChem CID15535030
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one
SMILESO=C1c2ccccc2[C@@H]2O[C@@H](c3ccccc3)c3ccccc3N12
InChIInChI=1S/C21H15NO2/c23-20-15-10-4-5-11-16(15)21-22(20)18-13-7-6-12-17(18)19(24-21)14-8-2-1-3-9-14/h1-13,19,21H/t19-,21-/m0/s1
InChIKeyDFDNTTSDPJLILE-FPOVZHCZSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one?
The IUPAC name of (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one (CID 15535030) is (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one.
What is the SMILES notation for (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one?
The canonical SMILES for (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one is O=C1c2ccccc2[C@@H]2O[C@@H](c3ccccc3)c3ccccc3N12.
What is the InChIKey of (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one?
The InChIKey is DFDNTTSDPJLILE-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H15NO2/c23-20-15-10-4-5-11-16(15)21-22(20)18-13-7-6-12-17(18)19(24-21)14-8-2-1-3-9-14/h1-13,19,21H/t19-,21-/m0/s1.
What are the key properties of (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one?
(5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one has a molecular weight of 313.36 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aS)-5-phenyl-5,6a-dihydroisoindolo[2,3-a][3,1]benzoxazin-11-one is sourced from PubChem (CID 15535030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).