3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide

C15H9F3N2O3 — CID 110701657

IUPAC3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)Nc2ccc(F)c(F)c2F)N1
InChIInChI=1S/C15H9F3N2O3/c16-8-4-5-9(13(18)12(8)17)20-15(22)7-2-1-3-10-14(7)23-6-11(21)19-10/h1-5H,6H2,(H,19,21)(H,20,22)
InChIKeyNNUWNMLRFWJTOF-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.69
Rot. Bonds2

About 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide

3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 110701657) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide
PubChem CID110701657
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Name3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)Nc2ccc(F)c(F)c2F)N1
InChIInChI=1S/C15H9F3N2O3/c16-8-4-5-9(13(18)12(8)17)20-15(22)7-2-1-3-10-14(7)23-6-11(21)19-10/h1-5H,6H2,(H,19,21)(H,20,22)
InChIKeyNNUWNMLRFWJTOF-UHFFFAOYSA-N
XLogP2.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanophenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701653
N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701633
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701635
3-oxo-N-propyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701487
N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701603
2-fluoro-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)benzamide
CID 110729628
N-(3-methylbutyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701561
2-amino-3-fluoro-N-(2,3,4-trifluorophenyl)benzamide
CID 62649534
N-(3-chloro-4-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701599
4-[[(3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]methyl]benzoic acid
CID 119353511
3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide
CID 71878985

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide (CID 110701657) is 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide is O=C1COc2c(cccc2C(=O)Nc2ccc(F)c(F)c2F)N1.
What is the InChIKey of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is NNUWNMLRFWJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c16-8-4-5-9(13(18)12(8)17)20-15(22)7-2-1-3-10-14(7)23-6-11(21)19-10/h1-5H,6H2,(H,19,21)(H,20,22).
What are the key properties of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide?
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 322.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 110701657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).