(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane

C21H23FN4O5 — CID 143931749

IUPAC(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane
SMILESCN=O.CNC(=O)/C=C(\O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(C)=O)CCO2
InChIInChI=1S/C20H20FN3O4.CH3NO/c1-12(25)24-7-8-28-20-14(9-13-3-5-15(21)6-4-13)11-23-18(19(20)24)16(26)10-17(27)22-2;1-2-3/h3-6,10-11,26H,7-9H2,1-2H3,(H,22,27);1H3/b16-10-;
InChIKeyQTXBFZVKRSPIQE-HYMQDMCPSA-N
MW430.44 g/mol
LogP2.58
Rot. Bonds4

About (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane

(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane (PubChem CID 143931749) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane.

Molecular Properties

Compound Name(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane
PubChem CID143931749
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane
SMILESCN=O.CNC(=O)/C=C(\O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(C)=O)CCO2
InChIInChI=1S/C20H20FN3O4.CH3NO/c1-12(25)24-7-8-28-20-14(9-13-3-5-15(21)6-4-13)11-23-18(19(20)24)16(26)10-17(27)22-2;1-2-3/h3-6,10-11,26H,7-9H2,1-2H3,(H,22,27);1H3/b16-10-;
InChIKeyQTXBFZVKRSPIQE-HYMQDMCPSA-N
XLogP2.58
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane?
The IUPAC name of (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane (CID 143931749) is (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane.
What is the SMILES notation for (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane?
The canonical SMILES for (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane is CN=O.CNC(=O)/C=C(\O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(C)=O)CCO2.
What is the InChIKey of (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane?
The InChIKey is QTXBFZVKRSPIQE-HYMQDMCPSA-N. The full InChI is InChI=1S/C20H20FN3O4.CH3NO/c1-12(25)24-7-8-28-20-14(9-13-3-5-15(21)6-4-13)11-23-18(19(20)24)16(26)10-17(27)22-2;1-2-3/h3-6,10-11,26H,7-9H2,1-2H3,(H,22,27);1H3/b16-10-;.
What are the key properties of (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane?
(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane has a molecular weight of 430.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane is sourced from PubChem (CID 143931749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).