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

C25H27FN2O6 — CID 46035407

IUPAC6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C25H27FN2O6/c1-17-4-6-19(26)23(13-17)33-15-21(29)18-5-7-22-20(14-18)28(25(31)16-34-22)8-2-3-24(30)27-9-11-32-12-10-27/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyMNELVJZCNLXZJT-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.76
Rot. Bonds8

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

6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one (PubChem CID 46035407) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
PubChem CID46035407
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)c1
InChIInChI=1S/C25H27FN2O6/c1-17-4-6-19(26)23(13-17)33-15-21(29)18-5-7-22-20(14-18)28(25(31)16-34-22)8-2-3-24(30)27-9-11-32-12-10-27/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyMNELVJZCNLXZJT-UHFFFAOYSA-N
XLogP2.76
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one (CID 46035407) is 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one is Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)c1.
What is the InChIKey of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one?
The InChIKey is MNELVJZCNLXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-17-4-6-19(26)23(13-17)33-15-21(29)18-5-7-22-20(14-18)28(25(31)16-34-22)8-2-3-24(30)27-9-11-32-12-10-27/h4-7,13-14H,2-3,8-12,15-16H2,1H3.
What are the key properties of 6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one?
6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one has a molecular weight of 470.50 g/mol, XLogP of 2.76, 8 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-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 46035407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).