3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide

C18H15N3O3 — CID 110783633

IUPAC3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
SMILESCC1Oc2ccc(CNC(=O)c3cccc(C#N)c3)cc2NC1=O
InChIInChI=1S/C18H15N3O3/c1-11-17(22)21-15-8-13(5-6-16(15)24-11)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8,11H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyYLCMZYJFMNPLCE-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.21
Rot. Bonds3

About 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide

3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide (PubChem CID 110783633) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
PubChem CID110783633
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
SMILESCC1Oc2ccc(CNC(=O)c3cccc(C#N)c3)cc2NC1=O
InChIInChI=1S/C18H15N3O3/c1-11-17(22)21-15-8-13(5-6-16(15)24-11)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8,11H,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyYLCMZYJFMNPLCE-UHFFFAOYSA-N
XLogP2.21
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783627
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
N-benzyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 66716785
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
3-methyl-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790041
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237
3-cyano-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]benzamide
CID 110738504
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-2-carboxamide
CID 110794357
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-phenoxypropanamide
CID 110783645
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]butanamide
CID 110783616
3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783550
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide (CID 110783633) is 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide is CC1Oc2ccc(CNC(=O)c3cccc(C#N)c3)cc2NC1=O.
What is the InChIKey of 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide?
The InChIKey is YLCMZYJFMNPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-17(22)21-15-8-13(5-6-16(15)24-11)10-20-18(23)14-4-2-3-12(7-14)9-19/h2-8,11H,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide?
3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide has a molecular weight of 321.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide is sourced from PubChem (CID 110783633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).