1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C18H19NO2 — CID 101377131

IUPAC1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-13-8-9-17-18(10-13)21-12-16(19(17)14(2)20)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyUHKDFARKZHPLJO-INIZCTEOSA-N
MW281.36 g/mol
LogP3.35
Rot. Bonds2

About 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 101377131) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID101377131
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-13-8-9-17-18(10-13)21-12-16(19(17)14(2)20)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyUHKDFARKZHPLJO-INIZCTEOSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377126
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
1-[(3R)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 11209324
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055888
(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 166698881
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
CID 82372064
(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one
CID 100995557

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 101377131) is 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1c2ccc(C)cc2OC[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is UHKDFARKZHPLJO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-8-9-17-18(10-13)21-12-16(19(17)14(2)20)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 281.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 101377131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).