1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one

C21H31NO2 — CID 14571052

IUPAC1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
SMILESCCC(=O)C1OC2CC(C)CCC2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO2/c1-5-18(23)20-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-19(17)24-20/h6-10,15,17,19-20H,5,11-14H2,1-4H3
InChIKeyDRGALRUTSJCBAB-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.41
Rot. Bonds4

About 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one

1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one (PubChem CID 14571052) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
PubChem CID14571052
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
SMILESCCC(=O)C1OC2CC(C)CCC2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H31NO2/c1-5-18(23)20-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-19(17)24-20/h6-10,15,17,19-20H,5,11-14H2,1-4H3
InChIKeyDRGALRUTSJCBAB-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one with MolForge

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Related Compounds

[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11567027
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone
CID 14571045
1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone
CID 14571047
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)pentan-1-one
CID 73043158
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
ethyl (4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carboxylate
CID 134877376
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134930797
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone
CID 59992383
(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10709451
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10870786

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one?
The IUPAC name of 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one (CID 14571052) is 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one?
The canonical SMILES for 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one is CCC(=O)C1OC2CC(C)CCC2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one?
The InChIKey is DRGALRUTSJCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-5-18(23)20-22(14-16-9-7-6-8-10-16)21(3,4)17-12-11-15(2)13-19(17)24-20/h6-10,15,17,19-20H,5,11-14H2,1-4H3.
What are the key properties of 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one?
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one has a molecular weight of 329.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one is sourced from PubChem (CID 14571052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).