N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

C25H20FN3O4 — CID 135949220

IUPACN-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)c1
InChIInChI=1S/C25H20FN3O4/c1-33-19-4-2-3-16(11-19)23(30)13-22-25(32)29-21-12-17(7-10-20(21)28-22)24(31)27-14-15-5-8-18(26)9-6-15/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-
InChIKeyMJHMWMQQWSUVHT-QRVIBDJDSA-N
MW445.45 g/mol
LogP4.06
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (PubChem CID 135949220) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
PubChem CID135949220
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)c1
InChIInChI=1S/C25H20FN3O4/c1-33-19-4-2-3-16(11-19)23(30)13-22-25(32)29-21-12-17(7-10-20(21)28-22)24(31)27-14-15-5-8-18(26)9-6-15/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-
InChIKeyMJHMWMQQWSUVHT-QRVIBDJDSA-N
XLogP4.06
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949237
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]-N-(4-methoxyphenyl)-3-oxo-4H-quinoxaline-6-carboxamide
CID 136727404
2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-N-(2-phenylethyl)-4H-quinoxaline-6-carboxamide
CID 135522116
N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949251
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232
3-methoxy-N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzamide
CID 110666080
7-chloro-3-[(Z)-2-(4-fluorophenyl)-2-hydroxyethenyl]-1H-quinoxalin-2-one
CID 135493821
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
2-[(4-acetamidophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 46328885
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116852
N-[[3-(3-fluorophenyl)-1H-indazol-5-yl]methyl]-3-methoxybenzamide
CID 22260912

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (CID 135949220) is N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The InChIKey is MJHMWMQQWSUVHT-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-33-19-4-2-3-16(11-19)23(30)13-22-25(32)29-21-12-17(7-10-20(21)28-22)24(31)27-14-15-5-8-18(26)9-6-15/h2-13,30H,14H2,1H3,(H,27,31)(H,29,32)/b23-13-.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 135949220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).