2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C26H25FN2O5 — CID 56682058

IUPAC2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1
InChIInChI=1S/C26H25FN2O5/c1-16-9-20(33-15-21-14-29(2)23-5-3-4-6-24(23)34-21)7-8-22(16)26(32)28-19-11-17(12-25(30)31)10-18(27)13-19/h3-11,13,21H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
InChIKeyWYGORWBKEKKXDY-NRFANRHFSA-N
MW464.49 g/mol
LogP4.29
Rot. Bonds7

About 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 56682058) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID56682058
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1
InChIInChI=1S/C26H25FN2O5/c1-16-9-20(33-15-21-14-29(2)23-5-3-4-6-24(23)34-21)7-8-22(16)26(32)28-19-11-17(12-25(30)31)10-18(27)13-19/h3-11,13,21H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
InChIKeyWYGORWBKEKKXDY-NRFANRHFSA-N
XLogP4.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]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-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 56682058) is 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The InChIKey is WYGORWBKEKKXDY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-16-9-20(33-15-21-14-29(2)23-5-3-4-6-24(23)34-21)7-8-22(16)26(32)28-19-11-17(12-25(30)31)10-18(27)13-19/h3-11,13,21H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1.
What are the key properties of 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 464.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 56682058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).