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

C26H25FN2O5 — CID 56658146

IUPAC2-[2-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)Nc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C26H25FN2O5/c1-16-11-19(33-15-20-14-29(2)23-5-3-4-6-24(23)34-20)8-9-21(16)26(32)28-18-7-10-22(27)17(12-18)13-25(30)31/h3-12,20H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyHQZSKUFYKQHNFM-FQEVSTJZSA-N
MW464.49 g/mol
LogP4.29
Rot. Bonds7

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

2-[2-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 56658146) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[2-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-[2-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID56658146
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name2-[2-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)Nc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C26H25FN2O5/c1-16-11-19(33-15-20-14-29(2)23-5-3-4-6-24(23)34-20)8-9-21(16)26(32)28-18-7-10-22(27)17(12-18)13-25(30)31/h3-12,20H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyHQZSKUFYKQHNFM-FQEVSTJZSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-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-[2-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 56658146) is 2-[2-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-[2-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-[2-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)Nc1ccc(F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-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 HQZSKUFYKQHNFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-16-11-19(33-15-20-14-29(2)23-5-3-4-6-24(23)34-20)8-9-21(16)26(32)28-18-7-10-22(27)17(12-18)13-25(30)31/h3-12,20H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[2-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2-[2-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-[2-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 56658146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).