3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile

C18H20FN5O — CID 174369020

IUPAC3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
SMILESCNC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(NC)(NC)O1
InChIInChI=1S/C18H20FN5O/c1-21-17-24-16-5-4-12(9-15(16)18(22-2,23-3)25-17)13-6-11(10-20)7-14(19)8-13/h4-9,17,21-24H,1-3H3
InChIKeyXJGFHXFCOWZMKT-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.86
Rot. Bonds4

About 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile

3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile (PubChem CID 174369020) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
PubChem CID174369020
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
SMILESCNC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(NC)(NC)O1
InChIInChI=1S/C18H20FN5O/c1-21-17-24-16-5-4-12(9-15(16)18(22-2,23-3)25-17)13-6-11(10-20)7-14(19)8-13/h4-9,17,21-24H,1-3H3
InChIKeyXJGFHXFCOWZMKT-UHFFFAOYSA-N
XLogP1.86
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
CID 174377605
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58423915
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
3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
CID 82772148
3-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-5-fluorobenzonitrile
CID 66423334

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile (CID 174369020) is 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile is CNC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(NC)(NC)O1.
What is the InChIKey of 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The InChIKey is XJGFHXFCOWZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-21-17-24-16-5-4-12(9-15(16)18(22-2,23-3)25-17)13-6-11(10-20)7-14(19)8-13/h4-9,17,21-24H,1-3H3.
What are the key properties of 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile is sourced from PubChem (CID 174369020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).