4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

C23H19N3O2 — CID 175995863

IUPAC4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESCc1ccc(CC(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C23H19N3O2/c1-16-2-4-17(5-3-16)12-22(27)26-10-11-28-23-20(14-25-15-21(23)26)19-8-6-18(13-24)7-9-19/h2-9,14-15H,10-12H2,1H3
InChIKeyKZZAQVGIHJPTIK-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.90
Rot. Bonds3

About 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile

4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (PubChem CID 175995863) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
PubChem CID175995863
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
SMILESCc1ccc(CC(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C23H19N3O2/c1-16-2-4-17(5-3-16)12-22(27)26-10-11-28-23-20(14-25-15-21(23)26)19-8-6-18(13-24)7-9-19/h2-9,14-15H,10-12H2,1H3
InChIKeyKZZAQVGIHJPTIK-UHFFFAOYSA-N
XLogP3.90
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(3-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995818
4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995830
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[4-(2-fluorobenzoyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996137
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996054
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile (CID 175995863) is 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is Cc1ccc(CC(=O)N2CCOc3c(-c4ccc(C#N)cc4)cncc32)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
The InChIKey is KZZAQVGIHJPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-16-2-4-17(5-3-16)12-22(27)26-10-11-28-23-20(14-25-15-21(23)26)19-8-6-18(13-24)7-9-19/h2-9,14-15H,10-12H2,1H3.
What are the key properties of 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile?
4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile is sourced from PubChem (CID 175995863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).