4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine

C18H17N3O3 — CID 46600622

IUPAC4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(-c2noc(CN3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C18H17N3O3/c1-22-14-8-6-13(7-9-14)18-19-17(24-20-18)12-21-10-11-23-16-5-3-2-4-15(16)21/h2-9H,10-12H2,1H3
InChIKeyIFYQOUPOQVRWLQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.14
Rot. Bonds4

About 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine

4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 46600622) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID46600622
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(-c2noc(CN3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C18H17N3O3/c1-22-14-8-6-13(7-9-14)18-19-17(24-20-18)12-21-10-11-23-16-5-3-2-4-15(16)21/h2-9H,10-12H2,1H3
InChIKeyIFYQOUPOQVRWLQ-UHFFFAOYSA-N
XLogP3.14
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
(2R)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026890
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908822
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 122143073
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
CID 71881274
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963710
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905454
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29483164

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 46600622) is 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(-c2noc(CN3CCOc4ccccc43)n2)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is IFYQOUPOQVRWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-22-14-8-6-13(7-9-14)18-19-17(24-20-18)12-21-10-11-23-16-5-3-2-4-15(16)21/h2-9H,10-12H2,1H3.
What are the key properties of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 323.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 46600622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).