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

C18H15N3O3 — CID 110783550

IUPAC3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
SMILESCN1C(=O)COc2ccc(CNC(=O)c3cccc(C#N)c3)cc21
InChIInChI=1S/C18H15N3O3/c1-21-15-8-13(5-6-16(15)24-11-17(21)22)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8H,10-11H2,1H3,(H,20,23)
InChIKeyFNAAUSVSULYKDR-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.84
Rot. Bonds3

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

3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide (PubChem CID 110783550) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
PubChem CID110783550
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
SMILESCN1C(=O)COc2ccc(CNC(=O)c3cccc(C#N)c3)cc21
InChIInChI=1S/C18H15N3O3/c1-21-15-8-13(5-6-16(15)24-11-17(21)22)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8H,10-11H2,1H3,(H,20,23)
InChIKeyFNAAUSVSULYKDR-UHFFFAOYSA-N
XLogP1.84
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide
CID 110738504
2-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783546
N-(4-cyanophenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770491
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783633
3-(3-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110783584
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide (CID 110783550) is 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide is CN1C(=O)COc2ccc(CNC(=O)c3cccc(C#N)c3)cc21.
What is the InChIKey of 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide?
The InChIKey is FNAAUSVSULYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21-15-8-13(5-6-16(15)24-11-17(21)22)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8H,10-11H2,1H3,(H,20,23).
What are the key properties of 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide?
3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide has a molecular weight of 321.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide is sourced from PubChem (CID 110783550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).