6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

C43H52N4O11Si — CID 159413431

IUPAC6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(C)C(=O)CO2.CC(=O)c1ccc2c(c1)NC(=O)CO2.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C22H32N2O5Si.C11H11NO3.C10H9NO3/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18;1-7(13)8-3-4-10-9(5-8)12(2)11(14)6-15-10;1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,13)/t13-,15-,20-;;/m1../s1
InChIKeyLOWDYOSXRVNASF-NYAVPOKDSA-N
MW828.99 g/mol
LogP5.60
Rot. Bonds8

About 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 159413431) has the molecular formula C43H52N4O11Si and a molecular weight of 828.99 g/mol. Its IUPAC name is 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID159413431
Molecular FormulaC43H52N4O11Si
Molecular Weight828.99 g/mol
Exact Mass828.34
IUPAC Name6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(C)C(=O)CO2.CC(=O)c1ccc2c(c1)NC(=O)CO2.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C22H32N2O5Si.C11H11NO3.C10H9NO3/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18;1-7(13)8-3-4-10-9(5-8)12(2)11(14)6-15-10;1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,13)/t13-,15-,20-;;/m1../s1
InChIKeyLOWDYOSXRVNASF-NYAVPOKDSA-N
XLogP5.60
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-1,3-dimethylbenzimidazol-2-one
CID 59008973
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpyrazol-3-yl]-2-oxoethyl]azetidin-2-one
CID 57005692
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (CID 159413431) is 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is CC(=O)c1ccc2c(c1)N(C)C(=O)CO2.CC(=O)c1ccc2c(c1)NC(=O)CO2.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is LOWDYOSXRVNASF-NYAVPOKDSA-N. The full InChI is InChI=1S/C22H32N2O5Si.C11H11NO3.C10H9NO3/c1-13(29-30(6,7)22(2,3)4)20-15(23-21(20)27)11-17(25)14-8-9-18-16(10-14)24(5)19(26)12-28-18;1-7(13)8-3-4-10-9(5-8)12(2)11(14)6-15-10;1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h8-10,13,15,20H,11-12H2,1-7H3,(H,23,27);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,13)/t13-,15-,20-;;/m1../s1.
What are the key properties of 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 828.99 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4H-1,4-benzoxazin-3-one;6-acetyl-4-methyl-1,4-benzoxazin-3-one;6-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 159413431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).