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

C27H24F2N2O5 — CID 93319140

IUPAC(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](C(=O)NCCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C27H24F2N2O5/c1-17(27(34)30-12-11-18-5-3-2-4-6-18)31-23-13-19(7-10-25(23)36-16-26(31)33)24(32)15-35-20-8-9-21(28)22(29)14-20/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,30,34)/t17-/m1/s1
InChIKeyFFKRRMCLJMYWTR-QGZVFWFLSA-N
MW494.49 g/mol
LogP3.70
Rot. Bonds9

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

(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide (PubChem CID 93319140) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
PubChem CID93319140
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](C(=O)NCCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C27H24F2N2O5/c1-17(27(34)30-12-11-18-5-3-2-4-6-18)31-23-13-19(7-10-25(23)36-16-26(31)33)24(32)15-35-20-8-9-21(28)22(29)14-20/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,30,34)/t17-/m1/s1
InChIKeyFFKRRMCLJMYWTR-QGZVFWFLSA-N
XLogP3.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.70
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-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278
(2S)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319270
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 93319247
(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319329
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 42846484

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide (CID 93319140) is (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide is C[C@H](C(=O)NCCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21.
What is the InChIKey of (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is FFKRRMCLJMYWTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-17(27(34)30-12-11-18-5-3-2-4-6-18)31-23-13-19(7-10-25(23)36-16-26(31)33)24(32)15-35-20-8-9-21(28)22(29)14-20/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,30,34)/t17-/m1/s1.
What are the key properties of (2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide?
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 494.49 g/mol, XLogP of 3.70, 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-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 93319140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).