2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C25H22BrFN2O5 — CID 58602823

IUPAC2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrFN2O5/c26-17-8-10-18(11-9-17)29(25(32)19-4-1-2-5-20(19)27)13-12-28-14-15-33-24-21(28)6-3-7-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31)
InChIKeyYBYALZRACUSNOX-UHFFFAOYSA-N
MW529.36 g/mol
LogP4.60
Rot. Bonds8

About 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 58602823) has the molecular formula C25H22BrFN2O5 and a molecular weight of 529.36 g/mol. Its IUPAC name is 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID58602823
Molecular FormulaC25H22BrFN2O5
Molecular Weight529.36 g/mol
Exact Mass528.07
IUPAC Name2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrFN2O5/c26-17-8-10-18(11-9-17)29(25(32)19-4-1-2-5-20(19)27)13-12-28-14-15-33-24-21(28)6-3-7-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31)
InChIKeyYBYALZRACUSNOX-UHFFFAOYSA-N
XLogP4.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 58602823) is 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1F)c1ccc(Br)cc1.
What is the InChIKey of 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is YBYALZRACUSNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O5/c26-17-8-10-18(11-9-17)29(25(32)19-4-1-2-5-20(19)27)13-12-28-14-15-33-24-21(28)6-3-7-22(24)34-16-23(30)31/h1-11H,12-16H2,(H,30,31).
What are the key properties of 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 529.36 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 58602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).