(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one

C28H27NO2 — CID 91235901

IUPAC(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@@H]1ON(Cc2ccccc2)C(=O)[C@@H]2[C@@H]1C=C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C28H27NO2/c1-20-24-17-18-25(22-13-7-3-8-14-22)26(23-15-9-4-10-16-23)27(24)28(30)29(31-20)19-21-11-5-2-6-12-21/h2-18,20,24-27H,19H2,1H3/t20-,24+,25-,26+,27+/m0/s1
InChIKeyBWIPYCJDAIAABI-KEKNZTIFSA-N
MW409.53 g/mol
LogP5.72
Rot. Bonds4

About (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one

(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (PubChem CID 91235901) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
PubChem CID91235901
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
SMILESC[C@@H]1ON(Cc2ccccc2)C(=O)[C@@H]2[C@@H]1C=C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C28H27NO2/c1-20-24-17-18-25(22-13-7-3-8-14-22)26(23-15-9-4-10-16-23)27(24)28(30)29(31-20)19-21-11-5-2-6-12-21/h2-18,20,24-27H,19H2,1H3/t20-,24+,25-,26+,27+/m0/s1
InChIKeyBWIPYCJDAIAABI-KEKNZTIFSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one with MolForge

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Related Compounds

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CID 99734182
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CID 124717285
(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
CID 15497988
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
2-benzyl-5-phenyl-1,2-oxazolidin-3-one
CID 15731349
(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 46178711
(1S,4aS,8aR)-3-benzyl-1,4a-dimethyl-5,6,8,8a-tetrahydro-1H-benzo[d]oxazine-4,7-dione
CID 15497989
(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12982841
2-benzyl-4-thiophen-3-yloxazetidin-3-one
CID 13301281
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CID 40899215

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The IUPAC name of (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one (CID 91235901) is (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The canonical SMILES for (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is C[C@@H]1ON(Cc2ccccc2)C(=O)[C@@H]2[C@@H]1C=C[C@@H](c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
The InChIKey is BWIPYCJDAIAABI-KEKNZTIFSA-N. The full InChI is InChI=1S/C28H27NO2/c1-20-24-17-18-25(22-13-7-3-8-14-22)26(23-15-9-4-10-16-23)27(24)28(30)29(31-20)19-21-11-5-2-6-12-21/h2-18,20,24-27H,19H2,1H3/t20-,24+,25-,26+,27+/m0/s1.
What are the key properties of (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one?
(1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one has a molecular weight of 409.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5R,6R,8aS)-3-benzyl-1-methyl-5,6-diphenyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 91235901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).