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

C17H14N4O3 — CID 53101071

IUPAC7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C17H14N4O3/c1-11-2-3-13-14(8-11)23-10-16(22)21(13)9-15-19-17(20-24-15)12-4-6-18-7-5-12/h2-8H,9-10H2,1H3
InChIKeyTXOJKKHBBOKKTJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.37
Rot. Bonds3

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

7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 53101071) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID53101071
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C17H14N4O3/c1-11-2-3-13-14(8-11)23-10-16(22)21(13)9-15-19-17(20-24-15)12-4-6-18-7-5-12/h2-8H,9-10H2,1H3
InChIKeyTXOJKKHBBOKKTJ-UHFFFAOYSA-N
XLogP2.37
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methyl-4-[(3-pyridin-4-yl-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-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 45498717
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
CID 120856171
4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
CID 82142367

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one (CID 53101071) is 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccncc2)no1.
What is the InChIKey of 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is TXOJKKHBBOKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-2-3-13-14(8-11)23-10-16(22)21(13)9-15-19-17(20-24-15)12-4-6-18-7-5-12/h2-8H,9-10H2,1H3.
What are the key properties of 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 322.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).