4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile

C20H16N4O2 — CID 58828727

IUPAC4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
SMILESCN1C(=O)COc2ccc(C(c3ccc(C#N)cc3)n3ccnc3)cc21
InChIInChI=1S/C20H16N4O2/c1-23-17-10-16(6-7-18(17)26-12-19(23)25)20(24-9-8-22-13-24)15-4-2-14(11-21)3-5-15/h2-10,13,20H,12H2,1H3
InChIKeyKMIIDAWEWJNFJQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.75
Rot. Bonds3

About 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile

4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile (PubChem CID 58828727) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
PubChem CID58828727
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
SMILESCN1C(=O)COc2ccc(C(c3ccc(C#N)cc3)n3ccnc3)cc21
InChIInChI=1S/C20H16N4O2/c1-23-17-10-16(6-7-18(17)26-12-19(23)25)20(24-9-8-22-13-24)15-4-2-14(11-21)3-5-15/h2-10,13,20H,12H2,1H3
InChIKeyKMIIDAWEWJNFJQ-UHFFFAOYSA-N
XLogP2.75
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770491
2-(1H-imidazol-2-yl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetonitrile
CID 116834598
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950

Frequently Asked Questions

What is the IUPAC name of 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile?
The IUPAC name of 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile (CID 58828727) is 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile?
The canonical SMILES for 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile is CN1C(=O)COc2ccc(C(c3ccc(C#N)cc3)n3ccnc3)cc21.
What is the InChIKey of 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile?
The InChIKey is KMIIDAWEWJNFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-23-17-10-16(6-7-18(17)26-12-19(23)25)20(24-9-8-22-13-24)15-4-2-14(11-21)3-5-15/h2-10,13,20H,12H2,1H3.
What are the key properties of 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile?
4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile has a molecular weight of 344.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 58828727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).