3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

C26H27N3O3 — CID 4218925

IUPAC3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCc3cccnc3)c1)C(=O)CO2
InChIInChI=1S/C26H27N3O3/c1-26(2,3)21-9-10-23-22(13-21)29(24(30)17-32-23)16-18-6-4-8-20(12-18)25(31)28-15-19-7-5-11-27-14-19/h4-14H,15-17H2,1-3H3,(H,28,31)
InChIKeyFIYLDLFFNJVWHV-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.23
Rot. Bonds5

About 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 4218925) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID4218925
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCc3cccnc3)c1)C(=O)CO2
InChIInChI=1S/C26H27N3O3/c1-26(2,3)21-9-10-23-22(13-21)29(24(30)17-32-23)16-18-6-4-8-20(12-18)25(31)28-15-19-7-5-11-27-14-19/h4-14H,15-17H2,1-3H3,(H,28,31)
InChIKeyFIYLDLFFNJVWHV-UHFFFAOYSA-N
XLogP4.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
CID 4603306
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 3550394
N-(furan-2-ylmethyl)-3-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4615432
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42788101
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 110770413
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
N-hydroxy-3-oxo-4-(quinolin-6-ylmethyl)-1,4-benzoxazine-6-carboxamide
CID 126645525

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 4218925) is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is CC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCc3cccnc3)c1)C(=O)CO2.
What is the InChIKey of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is FIYLDLFFNJVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-26(2,3)21-9-10-23-22(13-21)29(24(30)17-32-23)16-18-6-4-8-20(12-18)25(31)28-15-19-7-5-11-27-14-19/h4-14H,15-17H2,1-3H3,(H,28,31).
What are the key properties of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 4218925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).