(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one

C27H29NO2 — CID 11036779

IUPAC(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@H]2[C@]2(c3ccccc3)OC[C@@H]3CC=CC[C@@H]3N12
InChIInChI=1S/C27H29NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-10,12-13,20-21,23-25H,11,14-18H2/t20-,21-,23+,24+,25-,27-/m0/s1
InChIKeyJCQMBQVLSBOGGE-PQNGTSTRSA-N
MW399.53 g/mol
LogP5.25
Rot. Bonds2

About (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one

(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one (PubChem CID 11036779) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one.

Molecular Properties

Compound Name(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
PubChem CID11036779
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@H]2[C@]2(c3ccccc3)OC[C@@H]3CC=CC[C@@H]3N12
InChIInChI=1S/C27H29NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-10,12-13,20-21,23-25H,11,14-18H2/t20-,21-,23+,24+,25-,27-/m0/s1
InChIKeyJCQMBQVLSBOGGE-PQNGTSTRSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one with MolForge

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Related Compounds

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2-Benzyl-3-(2-morpholin-4-ylethoxy)-3-phenylisoindol-1-one
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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one?
The IUPAC name of (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one (CID 11036779) is (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one.
What is the SMILES notation for (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one?
The canonical SMILES for (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one is O=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@H]2[C@]2(c3ccccc3)OC[C@@H]3CC=CC[C@@H]3N12.
What is the InChIKey of (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one?
The InChIKey is JCQMBQVLSBOGGE-PQNGTSTRSA-N. The full InChI is InChI=1S/C27H29NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-10,12-13,20-21,23-25H,11,14-18H2/t20-,21-,23+,24+,25-,27-/m0/s1.
What are the key properties of (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one?
(4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one has a molecular weight of 399.53 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bR,9S,10aR,12aS)-6a,9-diphenyl-4,4a,5,6b,7,8,9,10,10a,12a-decahydro-1H-isoindolo[2,1-a][3,1]benzoxazin-11-one is sourced from PubChem (CID 11036779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).