[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H23FN2O5 — CID 55472501

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)C1=O
InChIInChI=1S/C22H23FN2O5/c1-15-22(28)25(18-8-3-4-9-19(18)30-15)11-10-21(27)29-14-20(26)24(2)13-16-6-5-7-17(23)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyCVEAOXPGRYXBGX-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.53
Rot. Bonds7

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 55472501) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID55472501
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)C1=O
InChIInChI=1S/C22H23FN2O5/c1-15-22(28)25(18-8-3-4-9-19(18)30-15)11-10-21(27)29-14-20(26)24(2)13-16-6-5-7-17(23)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyCVEAOXPGRYXBGX-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16572660
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
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4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
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[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 55472501) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)C1=O.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is CVEAOXPGRYXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-15-22(28)25(18-8-3-4-9-19(18)30-15)11-10-21(27)29-14-20(26)24(2)13-16-6-5-7-17(23)12-16/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 414.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 55472501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).