4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide

C23H13ClF4N2O4 — CID 162656148

IUPAC4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)N(C(=O)c1c(F)cccc1Cl)C(=O)CO2
InChIInChI=1S/C23H13ClF4N2O4/c24-14-2-1-3-15(26)21(14)23(33)30-18-6-11(4-5-19(18)34-10-20(30)31)22(32)29-9-13-16(27)7-12(25)8-17(13)28/h1-8H,9-10H2,(H,29,32)
InChIKeyBBJNHGYWBBYLEV-UHFFFAOYSA-N
MW492.81 g/mol
LogP4.39
Rot. Bonds4

About 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide

4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide (PubChem CID 162656148) has the molecular formula C23H13ClF4N2O4 and a molecular weight of 492.81 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide
PubChem CID162656148
Molecular FormulaC23H13ClF4N2O4
Molecular Weight492.81 g/mol
Exact Mass492.05
IUPAC Name4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)N(C(=O)c1c(F)cccc1Cl)C(=O)CO2
InChIInChI=1S/C23H13ClF4N2O4/c24-14-2-1-3-15(26)21(14)23(33)30-18-6-11(4-5-19(18)34-10-20(30)31)22(32)29-9-13-16(27)7-12(25)8-17(13)28/h1-8H,9-10H2,(H,29,32)
InChIKeyBBJNHGYWBBYLEV-UHFFFAOYSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide (CID 162656148) is 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)N(C(=O)c1c(F)cccc1Cl)C(=O)CO2.
What is the InChIKey of 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide?
The InChIKey is BBJNHGYWBBYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N2O4/c24-14-2-1-3-15(26)21(14)23(33)30-18-6-11(4-5-19(18)34-10-20(30)31)22(32)29-9-13-16(27)7-12(25)8-17(13)28/h1-8H,9-10H2,(H,29,32).
What are the key properties of 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide?
4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide has a molecular weight of 492.81 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorobenzoyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 162656148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).