6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C21H21N3O6 — CID 30850281

IUPAC6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2noc(CN3C(=O)COc4ccc(C)cc43)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6/c1-12-5-6-15-14(7-12)24(19(25)11-29-15)10-18-22-21(23-30-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3
InChIKeyBMMICFTTZOHYRF-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.00
Rot. Bonds6

About 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30850281) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30850281
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCOc1cc(-c2noc(CN3C(=O)COc4ccc(C)cc43)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6/c1-12-5-6-15-14(7-12)24(19(25)11-29-15)10-18-22-21(23-30-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3
InChIKeyBMMICFTTZOHYRF-UHFFFAOYSA-N
XLogP3.00
TPSA96.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 30849359
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
6-ethylsulfonyl-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101113
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 159646536
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101115
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30850281) is 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is COc1cc(-c2noc(CN3C(=O)COc4ccc(C)cc43)n2)cc(OC)c1OC.
What is the InChIKey of 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is BMMICFTTZOHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-12-5-6-15-14(7-12)24(19(25)11-29-15)10-18-22-21(23-30-18)13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10-11H2,1-4H3.
What are the key properties of 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 411.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30850281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).