4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one

C22H21N3O5 — CID 45498716

IUPAC4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H21N3O5/c1-22(2,3)14-5-6-15-17(9-14)27-11-20(26)25(15)10-19-23-21(24-30-19)13-4-7-16-18(8-13)29-12-28-16/h4-9H,10-12H2,1-3H3
InChIKeyQPBXLKFRSSVWIP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.69
Rot. Bonds3

About 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one

4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one (PubChem CID 45498716) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
PubChem CID45498716
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H21N3O5/c1-22(2,3)14-5-6-15-17(9-14)27-11-20(26)25(15)10-19-23-21(24-30-19)13-4-7-16-18(8-13)29-12-28-16/h4-9H,10-12H2,1-3H3
InChIKeyQPBXLKFRSSVWIP-UHFFFAOYSA-N
XLogP3.69
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 45498717
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
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
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
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139029
6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101115
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
CID 172864620

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one (CID 45498716) is 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one?
The InChIKey is QPBXLKFRSSVWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-22(2,3)14-5-6-15-17(9-14)27-11-20(26)25(15)10-19-23-21(24-30-19)13-4-7-16-18(8-13)29-12-28-16/h4-9H,10-12H2,1-3H3.
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one?
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one has a molecular weight of 407.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 45498716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).