(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide

C28H27FN2O5 — CID 93319278

IUPAC(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C28H27FN2O5/c1-18-8-10-22(29)26(14-18)35-16-24(32)21-9-11-25-23(15-21)31(27(33)17-36-25)19(2)28(34)30-13-12-20-6-4-3-5-7-20/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,30,34)/t19-/m1/s1
InChIKeyCMVXSDMBYFRZSO-LJQANCHMSA-N
MW490.53 g/mol
LogP3.87
Rot. Bonds9

About (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide

(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide (PubChem CID 93319278) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
PubChem CID93319278
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C28H27FN2O5/c1-18-8-10-22(29)26(14-18)35-16-24(32)21-9-11-25-23(15-21)31(27(33)17-36-25)19(2)28(34)30-13-12-20-6-4-3-5-7-20/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,30,34)/t19-/m1/s1
InChIKeyCMVXSDMBYFRZSO-LJQANCHMSA-N
XLogP3.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93319276
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 46034756
(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 93319098
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319066
(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide (CID 93319278) is (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide is Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCc2ccccc2)C(=O)CO3)c1.
What is the InChIKey of (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is CMVXSDMBYFRZSO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-18-8-10-22(29)26(14-18)35-16-24(32)21-9-11-25-23(15-21)31(27(33)17-36-25)19(2)28(34)30-13-12-20-6-4-3-5-7-20/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,30,34)/t19-/m1/s1.
What are the key properties of (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 490.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 93319278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).