6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one

C21H22FN5O4 — CID 89058223

IUPAC6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(C(N)Nc2ccc(-c3noc(C)n3)cc2)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C21H22FN5O4/c1-12-24-21(26-31-12)13-3-5-15(6-4-13)25-20(23)14-9-16-19(17(10-14)29-2)30-11-18(28)27(16)8-7-22/h3-6,9-10,20,25H,7-8,11,23H2,1-2H3
InChIKeyHARULIZGWPISMW-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.82
Rot. Bonds7

About 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one

6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one (PubChem CID 89058223) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
PubChem CID89058223
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(C(N)Nc2ccc(-c3noc(C)n3)cc2)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C21H22FN5O4/c1-12-24-21(26-31-12)13-3-5-15(6-4-13)25-20(23)14-9-16-19(17(10-14)29-2)30-11-18(28)27(16)8-7-22/h3-6,9-10,20,25H,7-8,11,23H2,1-2H3
InChIKeyHARULIZGWPISMW-UHFFFAOYSA-N
XLogP2.82
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
CID 59516855
N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 18914075
2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide
CID 87267562
N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide
CID 139755547
methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate
CID 59516937
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 30849359
2-[3-methoxy-5-(methoxymethyl)phenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetonitrile
CID 59516906
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017

Frequently Asked Questions

What is the IUPAC name of 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one (CID 89058223) is 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one is COc1cc(C(N)Nc2ccc(-c3noc(C)n3)cc2)cc2c1OCC(=O)N2CCF.
What is the InChIKey of 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The InChIKey is HARULIZGWPISMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-12-24-21(26-31-12)13-3-5-15(6-4-13)25-20(23)14-9-16-19(17(10-14)29-2)30-11-18(28)27(16)8-7-22/h3-6,9-10,20,25H,7-8,11,23H2,1-2H3.
What are the key properties of 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one has a molecular weight of 427.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 89058223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).