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

C24H27N3O4 — CID 45498717

IUPAC7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)Oc1ccc(-c2noc(CN3C(=O)COc4cc(C(C)(C)C)ccc43)n2)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)30-18-9-6-16(7-10-18)23-25-21(31-26-23)13-27-19-11-8-17(24(3,4)5)12-20(19)29-14-22(27)28/h6-12,15H,13-14H2,1-5H3
InChIKeyUCNLDNOGINGFHP-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.75
Rot. Bonds5

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

7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 45498717) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID45498717
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)Oc1ccc(-c2noc(CN3C(=O)COc4cc(C(C)(C)C)ccc43)n2)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)30-18-9-6-16(7-10-18)23-25-21(31-26-23)13-27-19-11-8-17(24(3,4)5)12-20(19)29-14-22(27)28/h6-12,15H,13-14H2,1-5H3
InChIKeyUCNLDNOGINGFHP-UHFFFAOYSA-N
XLogP4.75
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 1256127
1-{[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylpiperazine
CID 2215139
4-[[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101051
N-[1-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 137659583
N-propan-2-yl-2-(4-propylphenoxy)-N-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 162664257
6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 68687271
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-methoxyphenyl)piperazino]propan-1-one
CID 15998789
4-((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)-6-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45498393
4-{[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]methyl}-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 53101135
4-((3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 30849223
7-methyl-4-((3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 30849360
6-chloro-4-((3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 30849920

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 45498717) is 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CC(C)Oc1ccc(-c2noc(CN3C(=O)COc4cc(C(C)(C)C)ccc43)n2)cc1.
What is the InChIKey of 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is UCNLDNOGINGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)30-18-9-6-16(7-10-18)23-25-21(31-26-23)13-27-19-11-8-17(24(3,4)5)12-20(19)29-14-22(27)28/h6-12,15H,13-14H2,1-5H3.
What are the key properties of 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 421.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 45498717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).