N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide

C23H17F2N3O5 — CID 146525026

IUPACN-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2OCC(=O)N3)c1
InChIInChI=1S/C23H17F2N3O5/c1-3-19(29)26-13-5-7-17(33-18-6-4-12(24)8-16(18)25)14(9-13)15-10-28(2)23(31)21-22(15)32-11-20(30)27-21/h3-10H,1,11H2,2H3,(H,26,29)(H,27,30)
InChIKeyKWQDMXJTZVJZKJ-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.58
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide

N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide (PubChem CID 146525026) has the molecular formula C23H17F2N3O5 and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
PubChem CID146525026
Molecular FormulaC23H17F2N3O5
Molecular Weight453.40 g/mol
Exact Mass453.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2OCC(=O)N3)c1
InChIInChI=1S/C23H17F2N3O5/c1-3-19(29)26-13-5-7-17(33-18-6-4-12(24)8-16(18)25)14(9-13)15-10-28(2)23(31)21-22(15)32-11-20(30)27-21/h3-10H,1,11H2,2H3,(H,26,29)(H,27,30)
InChIKeyKWQDMXJTZVJZKJ-UHFFFAOYSA-N
XLogP3.58
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2,2,6-trimethyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146575697
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide
CID 146576135
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 163934488
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide (CID 146525026) is N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2OCC(=O)N3)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide?
The InChIKey is KWQDMXJTZVJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O5/c1-3-19(29)26-13-5-7-17(33-18-6-4-12(24)8-16(18)25)14(9-13)15-10-28(2)23(31)21-22(15)32-11-20(30)27-21/h3-10H,1,11H2,2H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide?
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide has a molecular weight of 453.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).