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

C17H12ClN3O3 — CID 3163340

IUPAC6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12ClN3O3/c18-12-6-7-14-13(8-12)21(16(22)10-23-14)9-15-19-20-17(24-15)11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyYYUOOTZQXMOIMH-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.32
Rot. Bonds3

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

6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 3163340) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID3163340
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12ClN3O3/c18-12-6-7-14-13(8-12)21(16(22)10-23-14)9-15-19-20-17(24-15)11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyYYUOOTZQXMOIMH-UHFFFAOYSA-N
XLogP3.32
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640203
(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2540595
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one (CID 3163340) is 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is YYUOOTZQXMOIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-12-6-7-14-13(8-12)21(16(22)10-23-14)9-15-19-20-17(24-15)11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 341.75 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3163340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).