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

C23H21N3O3 — CID 4641195

IUPAC4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccncc3)cc1)C(=O)CO2
InChIInChI=1S/C23H21N3O3/c1-16-2-7-21-20(12-16)26(22(27)15-29-21)14-18-3-5-19(6-4-18)23(28)25-13-17-8-10-24-11-9-17/h2-12H,13-15H2,1H3,(H,25,28)
InChIKeyNAEIASWBPIYDND-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.25
Rot. Bonds5

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

4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 4641195) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID4641195
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccncc3)cc1)C(=O)CO2
InChIInChI=1S/C23H21N3O3/c1-16-2-7-21-20(12-16)26(22(27)15-29-21)14-18-3-5-19(6-4-18)23(28)25-13-17-8-10-24-11-9-17/h2-12H,13-15H2,1H3,(H,25,28)
InChIKeyNAEIASWBPIYDND-UHFFFAOYSA-N
XLogP3.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide (CID 4641195) is 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide is Cc1ccc2c(c1)N(Cc1ccc(C(=O)NCc3ccncc3)cc1)C(=O)CO2.
What is the InChIKey of 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is NAEIASWBPIYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-2-7-21-20(12-16)26(22(27)15-29-21)14-18-3-5-19(6-4-18)23(28)25-13-17-8-10-24-11-9-17/h2-12H,13-15H2,1H3,(H,25,28).
What are the key properties of 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 4641195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).