(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione

C16H11NO4 — CID 6925503

IUPAC(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
SMILESCc1ccc2c(c1)C(=O)O[C@]1(O)c3ccccc3C(=O)N21
InChIInChI=1S/C16H11NO4/c1-9-6-7-13-11(8-9)15(19)21-16(20)12-5-3-2-4-10(12)14(18)17(13)16/h2-8,20H,1H3/t16-/m1/s1
InChIKeyMRLVOQUWWMODTE-MRXNPFEDSA-N
MW281.27 g/mol
LogP1.93
Rot. Bonds

About (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione

(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione (PubChem CID 6925503) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione.

Molecular Properties

Compound Name(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
PubChem CID6925503
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
SMILESCc1ccc2c(c1)C(=O)O[C@]1(O)c3ccccc3C(=O)N21
InChIInChI=1S/C16H11NO4/c1-9-6-7-13-11(8-9)15(19)21-16(20)12-5-3-2-4-10(12)14(18)17(13)16/h2-8,20H,1H3/t16-/m1/s1
InChIKeyMRLVOQUWWMODTE-MRXNPFEDSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6aR)-6a-hydroxyisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
CID 710315
6a-hydroxy-2,3-dimethoxyisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
CID 2733023
3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione
CID 2732336
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
2-(2,5-dimethylphenyl)-2-hydroxyindene-1,3-dione
CID 10730454
3-hydroxy-3-[(3-methylphenyl)methyl]-2-benzofuran-1-one
CID 14919188
3,3,5-trimethyl-2-benzofuran-1-one
CID 851072
9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 23178237
(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
CID 781985
(3S)-3-hydroxy-3-(1H-imidazol-2-yl)-2-(4-methylphenyl)isoindol-1-one
CID 781988
5-methyl-1-tritylindole-2,3-dione
CID 102051240
11-hydroxy-5,11-dimethylbenzo[c][1]benzazepin-6-one
CID 14203513

Frequently Asked Questions

What is the IUPAC name of (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione?
The IUPAC name of (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione (CID 6925503) is (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione.
What is the SMILES notation for (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione?
The canonical SMILES for (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione is Cc1ccc2c(c1)C(=O)O[C@]1(O)c3ccccc3C(=O)N21.
What is the InChIKey of (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione?
The InChIKey is MRLVOQUWWMODTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H11NO4/c1-9-6-7-13-11(8-9)15(19)21-16(20)12-5-3-2-4-10(12)14(18)17(13)16/h2-8,20H,1H3/t16-/m1/s1.
What are the key properties of (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione?
(6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione has a molecular weight of 281.27 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6a-hydroxy-3-methylisoindolo[2,1-a][3,1]benzoxazine-5,11-dione is sourced from PubChem (CID 6925503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).