4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

C22H16FN3O5 — CID 110831810

IUPAC4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCc1cc(C(=O)CN2C(=O)C(c3ccccc3)Oc3ccc([N+](=O)[O-])nc32)ccc1F
InChIInChI=1S/C22H16FN3O5/c1-13-11-15(7-8-16(13)23)17(27)12-25-21-18(9-10-19(24-21)26(29)30)31-20(22(25)28)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyYOCCFRZVWYLDFX-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.79
Rot. Bonds5

About 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831810) has the molecular formula C22H16FN3O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831810
Molecular FormulaC22H16FN3O5
Molecular Weight421.38 g/mol
Exact Mass421.11
IUPAC Name4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCc1cc(C(=O)CN2C(=O)C(c3ccccc3)Oc3ccc([N+](=O)[O-])nc32)ccc1F
InChIInChI=1S/C22H16FN3O5/c1-13-11-15(7-8-16(13)23)17(27)12-25-21-18(9-10-19(24-21)26(29)30)31-20(22(25)28)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyYOCCFRZVWYLDFX-UHFFFAOYSA-N
XLogP3.79
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate
CID 110831801
4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
CID 110831780
2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 110831927
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
CID 28561226
2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 110831951
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
6-amino-4-(2,3-dihydroxypropyl)-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
CID 110831771
ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
CID 110832001
benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate
CID 110831909
2-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)-N-propylacetamide
CID 126457874
(5S)-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180183
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (CID 110831810) is 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is Cc1cc(C(=O)CN2C(=O)C(c3ccccc3)Oc3ccc([N+](=O)[O-])nc32)ccc1F.
What is the InChIKey of 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is YOCCFRZVWYLDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5/c1-13-11-15(7-8-16(13)23)17(27)12-25-21-18(9-10-19(24-21)26(29)30)31-20(22(25)28)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3.
What are the key properties of 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 421.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).