2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

C26H26FN3O3 — CID 3225056

IUPAC2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(F)c2)C1=O
InChIInChI=1S/C26H26FN3O3/c1-3-23-26(32)30(22-12-18(2)9-10-24(22)33-23)17-25(31)29(16-20-7-5-11-28-14-20)15-19-6-4-8-21(27)13-19/h4-14,23H,3,15-17H2,1-2H3
InChIKeyLUBOMTRMLWDRSP-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.26
Rot. Bonds7

About 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 3225056) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID3225056
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(F)c2)C1=O
InChIInChI=1S/C26H26FN3O3/c1-3-23-26(32)30(22-12-18(2)9-10-24(22)33-23)17-25(31)29(16-20-7-5-11-28-14-20)15-19-6-4-8-21(27)13-19/h4-14,23H,3,15-17H2,1-2H3
InChIKeyLUBOMTRMLWDRSP-UHFFFAOYSA-N
XLogP4.26
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 3225056) is 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(F)c2)C1=O.
What is the InChIKey of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LUBOMTRMLWDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-3-23-26(32)30(22-12-18(2)9-10-24(22)33-23)17-25(31)29(16-20-7-5-11-28-14-20)15-19-6-4-8-21(27)13-19/h4-14,23H,3,15-17H2,1-2H3.
What are the key properties of 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 3225056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).