6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

C23H23FN2O6 — CID 42846701

IUPAC6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C23H23FN2O6/c1-15-2-4-17(24)21(10-15)31-13-19(27)16-3-5-20-18(11-16)26(23(29)14-32-20)12-22(28)25-6-8-30-9-7-25/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyBQLAEFMNVOLCQH-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.98
Rot. Bonds6

About 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (PubChem CID 42846701) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
PubChem CID42846701
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C23H23FN2O6/c1-15-2-4-17(24)21(10-15)31-13-19(27)16-3-5-20-18(11-16)26(23(29)14-32-20)12-22(28)25-6-8-30-9-7-25/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyBQLAEFMNVOLCQH-UHFFFAOYSA-N
XLogP1.98
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
6-[2-(2-fluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46155321
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93319276
6-[2-(2,4-difluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 42846792
N-cyclohexyl-2-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035563
2-[6-[2-(2-chloro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 42846720
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (CID 42846701) is 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)c1.
What is the InChIKey of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The InChIKey is BQLAEFMNVOLCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-15-2-4-17(24)21(10-15)31-13-19(27)16-3-5-20-18(11-16)26(23(29)14-32-20)12-22(28)25-6-8-30-9-7-25/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one has a molecular weight of 442.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 42846701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).