(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one

C33H29NO2 — CID 166448243

IUPAC(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESO=C1c2ccccc2[C@@]2(/C=C/c3ccccc3)OC(Cc3ccccc3)(Cc3ccccc3)CCN12
InChIInChI=1S/C33H29NO2/c35-31-29-18-10-11-19-30(29)33(21-20-26-12-4-1-5-13-26)34(31)23-22-32(36-33,24-27-14-6-2-7-15-27)25-28-16-8-3-9-17-28/h1-21H,22-25H2/b21-20+/t33-/m1/s1
InChIKeyFYXGJBPVRIMQCU-ZCHVTYOLSA-N
MW471.60 g/mol
LogP6.65
Rot. Bonds6

About (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one

(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one (PubChem CID 166448243) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one
PubChem CID166448243
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESO=C1c2ccccc2[C@@]2(/C=C/c3ccccc3)OC(Cc3ccccc3)(Cc3ccccc3)CCN12
InChIInChI=1S/C33H29NO2/c35-31-29-18-10-11-19-30(29)33(21-20-26-12-4-1-5-13-26)34(31)23-22-32(36-33,24-27-14-6-2-7-15-27)25-28-16-8-3-9-17-28/h1-21H,22-25H2/b21-20+/t33-/m1/s1
InChIKeyFYXGJBPVRIMQCU-ZCHVTYOLSA-N
XLogP6.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one with MolForge

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Related Compounds

3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10266406
3-Hydroxy-3-phenyl-2-(2-phenylethyl)-1-isoindolinone
CID 2974992
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
Isoindolinone scaffold, 28
CID 16090441
Isoindolinone scaffold, 57
CID 16090453
3-Benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one
CID 590523
Isoindolinone scaffold, 21
CID 16090388
Isoindolinone scaffold, 44
CID 16090401
Isoindolinone scaffold, 20
CID 16090437

Frequently Asked Questions

What is the IUPAC name of (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one?
The IUPAC name of (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one (CID 166448243) is (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one.
What is the SMILES notation for (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one?
The canonical SMILES for (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one is O=C1c2ccccc2[C@@]2(/C=C/c3ccccc3)OC(Cc3ccccc3)(Cc3ccccc3)CCN12.
What is the InChIKey of (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one?
The InChIKey is FYXGJBPVRIMQCU-ZCHVTYOLSA-N. The full InChI is InChI=1S/C33H29NO2/c35-31-29-18-10-11-19-30(29)33(21-20-26-12-4-1-5-13-26)34(31)23-22-32(36-33,24-27-14-6-2-7-15-27)25-28-16-8-3-9-17-28/h1-21H,22-25H2/b21-20+/t33-/m1/s1.
What are the key properties of (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one?
(10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one has a molecular weight of 471.60 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2,2-dibenzyl-10b-[(E)-2-phenylethenyl]-3,4-dihydro-[1,3]oxazino[2,3-a]isoindol-6-one is sourced from PubChem (CID 166448243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).