(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one

C20H19NO2 — CID 101199102

IUPAC(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
SMILESC[C@]12CCc3ccccc3C1=N[C@@H](Cc1ccccc1)C(=O)O2
InChIInChI=1S/C20H19NO2/c1-20-12-11-15-9-5-6-10-16(15)18(20)21-17(19(22)23-20)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-,20-/m0/s1
InChIKeyFBCITMHULBQUNM-PXNSSMCTSA-N
MW305.38 g/mol
LogP3.35
Rot. Bonds2

About (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one

(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one (PubChem CID 101199102) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
PubChem CID101199102
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
SMILESC[C@]12CCc3ccccc3C1=N[C@@H](Cc1ccccc1)C(=O)O2
InChIInChI=1S/C20H19NO2/c1-20-12-11-15-9-5-6-10-16(15)18(20)21-17(19(22)23-20)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-,20-/m0/s1
InChIKeyFBCITMHULBQUNM-PXNSSMCTSA-N
XLogP3.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one with MolForge

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Related Compounds

(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101167779
4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
CID 11098584
2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
CID 10967502
4-benzyl-2-phenyl-4H-1,3-oxazol-5-one
CID 2756650
5-benzyl-3-phenyl-2,5-dihydro-1,2,4-oxadiazin-6-one
CID 13293995
(10aS)-10a-methyl-1,2,9,10-tetrahydrophenanthren-3-one
CID 71388427
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
2-benzyl-2-deuterio-3,4-dihydronaphthalen-1-one
CID 11107385
(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
CID 7310951
3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one
CID 53463728
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
CID 22903646

Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The IUPAC name of (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one (CID 101199102) is (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one.
What is the SMILES notation for (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The canonical SMILES for (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one is C[C@]12CCc3ccccc3C1=N[C@@H](Cc1ccccc1)C(=O)O2.
What is the InChIKey of (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
The InChIKey is FBCITMHULBQUNM-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H19NO2/c1-20-12-11-15-9-5-6-10-16(15)18(20)21-17(19(22)23-20)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-,20-/m0/s1.
What are the key properties of (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one?
(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one has a molecular weight of 305.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one is sourced from PubChem (CID 101199102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).