2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid

C27H24F4N2O5 — CID 66782551

About 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid

2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid (PubChem CID 66782551) has the molecular formula C27H24F4N2O5 and a molecular weight of 532.49 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
• PubChem CID: 66782551
• Molecular Formula: C27H24F4N2O5
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
• SMILES: Cc1c(OC[C@@H]2CN(C)c3ccc(F)cc3O2)ccc(C(=O)Nc2cc(C(F)(F)C(=O)O)ccc2F)c1C
• InChI: InChI=1S/C27H24F4N2O5/c1-14-15(2)23(37-13-18-12-33(3)22-8-5-17(28)11-24(22)38-18)9-6-19(14)25(34)32-21-10-16(4-7-20(21)29)27(30,31)26(35)36/h4-11,18H,12-13H2,1-3H3,(H,32,34)(H,35,36)/t18-/m0/s1
• InChIKey: JVRMNHNGPYHCJX-SFHVURJKSA-N
• XLogP: 5.29
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?

The IUPAC name of 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid (CID 66782551) is 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?

The canonical SMILES for 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid is Cc1c(OC[C@@H]2CN(C)c3ccc(F)cc3O2)ccc(C(=O)Nc2cc(C(F)(F)C(=O)O)ccc2F)c1C.

What is the InChIKey of 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?

The InChIKey is JVRMNHNGPYHCJX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24F4N2O5/c1-14-15(2)23(37-13-18-12-33(3)22-8-5-17(28)11-24(22)38-18)9-6-19(14)25(34)32-21-10-16(4-7-20(21)29)27(30,31)26(35)36/h4-11,18H,12-13H2,1-3H3,(H,32,34)(H,35,36)/t18-/m0/s1.

What are the key properties of 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?

2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid has a molecular weight of 532.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66782551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).