N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C24H21FN2O3 — CID 53023929

IUPACN-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C24H21FN2O3/c1-15-9-16(2)11-20(10-15)26-24(29)18-5-8-22-21(12-18)27(23(28)14-30-22)13-17-3-6-19(25)7-4-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyQTXIODBHXWUOGF-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.62
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53023929) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53023929
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC NameN-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C24H21FN2O3/c1-15-9-16(2)11-20(10-15)26-24(29)18-5-8-22-21(12-18)27(23(28)14-30-22)13-17-3-6-19(25)7-4-17/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyQTXIODBHXWUOGF-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913
N-(2-ethylphenyl)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023879
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
N-cyclooctyl-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023877
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
4-[2-(dimethylamino)-2-oxoethyl]-N-(3-fluorophenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53085009
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53023929) is N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is Cc1cc(C)cc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is QTXIODBHXWUOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-9-16(2)11-20(10-15)26-24(29)18-5-8-22-21(12-18)27(23(28)14-30-22)13-17-3-6-19(25)7-4-17/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53023929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).