(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one

C18H21NO2 — CID 11414887

IUPAC(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCc1ccc([C@]23OCC=CN2C(=O)[C@H]2CCCC[C@@H]23)cc1
InChIInChI=1S/C18H21NO2/c1-13-7-9-14(10-8-13)18-16-6-3-2-5-15(16)17(20)19(18)11-4-12-21-18/h4,7-11,15-16H,2-3,5-6,12H2,1H3/t15-,16-,18+/m0/s1
InChIKeyZMVLNRZXRQPVJY-XYJFISCASA-N
MW283.37 g/mol
LogP3.34
Rot. Bonds1

About (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one

(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one (PubChem CID 11414887) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one.

Molecular Properties

Compound Name(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
PubChem CID11414887
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCc1ccc([C@]23OCC=CN2C(=O)[C@H]2CCCC[C@@H]23)cc1
InChIInChI=1S/C18H21NO2/c1-13-7-9-14(10-8-13)18-16-6-3-2-5-15(16)17(20)19(18)11-4-12-21-18/h4,7-11,15-16H,2-3,5-6,12H2,1H3/t15-,16-,18+/m0/s1
InChIKeyZMVLNRZXRQPVJY-XYJFISCASA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one with MolForge

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Related Compounds

10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 13
CID 16090434
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-phenyl-
CID 201903
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-tolyl)-
CID 201905
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(2,4-xylyl)-
CID 209786
Isoindolinone scaffold, 44
CID 16090401
3-[(4-Tert-butylphenyl)methoxy]-3-phenyl-2-propylisoindol-1-one
CID 16090414
3-(3-Hydroxypropoxy)-3-phenyl-2-propylisoindol-1-one
CID 16090415
3-Phenyl-3-propoxy-2-propylisoindol-1-one
CID 44391777
2-Benzyl-3-phenyl-3-propoxyisoindol-1-one
CID 44391856
2-Benzyl-3-phenyl-3-(2-phenylethoxy)isoindol-1-one
CID 44417606

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The IUPAC name of (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one (CID 11414887) is (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one.
What is the SMILES notation for (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The canonical SMILES for (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one is Cc1ccc([C@]23OCC=CN2C(=O)[C@H]2CCCC[C@@H]23)cc1.
What is the InChIKey of (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The InChIKey is ZMVLNRZXRQPVJY-XYJFISCASA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-7-9-14(10-8-13)18-16-6-3-2-5-15(16)17(20)19(18)11-4-12-21-18/h4,7-11,15-16H,2-3,5-6,12H2,1H3/t15-,16-,18+/m0/s1.
What are the key properties of (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
(6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one has a molecular weight of 283.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS,10bS)-10b-(4-methylphenyl)-6a,7,8,9,10,10a-hexahydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one is sourced from PubChem (CID 11414887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).