3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine

C23H28FN3O2 — CID 143131707

IUPAC3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
SMILESC/C=C/NC.CC.CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H13FN2O2.C4H9N.C2H6/c1-17(2)14-8-11(3-4-15(14)20-16(21)22-17)12-5-10(9-19)6-13(18)7-12;1-3-4-5-2;1-2/h3-8H,1-2H3,(H,20,21);3-5H,1-2H3;1-2H3/b;4-3+;
InChIKeyJCFDMCPWRJEALM-ITDJAWRYSA-N
MW397.49 g/mol
LogP5.93
Rot. Bonds2

About 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine

3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine (PubChem CID 143131707) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
PubChem CID143131707
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
SMILESC/C=C/NC.CC.CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C17H13FN2O2.C4H9N.C2H6/c1-17(2)14-8-11(3-4-15(14)20-16(21)22-17)12-5-10(9-19)6-13(18)7-12;1-3-4-5-2;1-2/h3-8H,1-2H3,(H,20,21);3-5H,1-2H3;1-2H3/b;4-3+;
InChIKeyJCFDMCPWRJEALM-ITDJAWRYSA-N
XLogP5.93
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 159855975
6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 23509637
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
CID 174369020
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
CID 23509611
3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
6-(3,5-difluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine
CID 142652577
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
6-(3-chloro-5-cyanophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 151550529
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine?
The IUPAC name of 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine (CID 143131707) is 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine.
What is the SMILES notation for 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine?
The canonical SMILES for 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine is C/C=C/NC.CC.CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine?
The InChIKey is JCFDMCPWRJEALM-ITDJAWRYSA-N. The full InChI is InChI=1S/C17H13FN2O2.C4H9N.C2H6/c1-17(2)14-8-11(3-4-15(14)20-16(21)22-17)12-5-10(9-19)6-13(18)7-12;1-3-4-5-2;1-2/h3-8H,1-2H3,(H,20,21);3-5H,1-2H3;1-2H3/b;4-3+;.
What are the key properties of 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine?
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine has a molecular weight of 397.49 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine is sourced from PubChem (CID 143131707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).