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

C26H30FN3O6 — CID 93319276

IUPAC(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCN2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C26H30FN3O6/c1-17-3-5-20(27)24(13-17)35-15-22(31)19-4-6-23-21(14-19)30(25(32)16-36-23)18(2)26(33)28-7-8-29-9-11-34-12-10-29/h3-6,13-14,18H,7-12,15-16H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyOBTAJCHONFYADE-GOSISDBHSA-N
MW499.54 g/mol
LogP1.96
Rot. Bonds9

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

(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 93319276) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID93319276
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCN2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C26H30FN3O6/c1-17-3-5-20(27)24(13-17)35-15-22(31)19-4-6-23-21(14-19)30(25(32)16-36-23)18(2)26(33)28-7-8-29-9-11-34-12-10-29/h3-6,13-14,18H,7-12,15-16H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyOBTAJCHONFYADE-GOSISDBHSA-N
XLogP1.96
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 42846701
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 46034756
(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-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140

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-morpholin-4-ylethyl)propanamide?
The IUPAC name of (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 93319276) is (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide is Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCCN2CCOCC2)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-morpholin-4-ylethyl)propanamide?
The InChIKey is OBTAJCHONFYADE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-17-3-5-20(27)24(13-17)35-15-22(31)19-4-6-23-21(14-19)30(25(32)16-36-23)18(2)26(33)28-7-8-29-9-11-34-12-10-29/h3-6,13-14,18H,7-12,15-16H2,1-2H3,(H,28,33)/t18-/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-morpholin-4-ylethyl)propanamide?
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 499.54 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 93319276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).