3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile

C23H19FN2O — CID 18374557

IUPAC3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile
SMILESCC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C23H19FN2O/c1-15-26-22-9-8-17(18-10-16(14-25)11-20(24)12-18)13-21(22)23(2,27-15)19-6-4-3-5-7-19/h3-13,15,26H,1-2H3
InChIKeyJIXOXKZNTPAKSI-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.42
Rot. Bonds2

About 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile

3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile (PubChem CID 18374557) has the molecular formula C23H19FN2O and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile
PubChem CID18374557
Molecular FormulaC23H19FN2O
Molecular Weight358.42 g/mol
Exact Mass358.15
IUPAC Name3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile
SMILESCC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C23H19FN2O/c1-15-26-22-9-8-17(18-10-16(14-25)11-20(24)12-18)13-21(22)23(2,27-15)19-6-4-3-5-7-19/h3-13,15,26H,1-2H3
InChIKeyJIXOXKZNTPAKSI-UHFFFAOYSA-N
XLogP5.42
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile (CID 18374557) is 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile is CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(c2ccccc2)O1.
What is the InChIKey of 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile?
The InChIKey is JIXOXKZNTPAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O/c1-15-26-22-9-8-17(18-10-16(14-25)11-20(24)12-18)13-21(22)23(2,27-15)19-6-4-3-5-7-19/h3-13,15,26H,1-2H3.
What are the key properties of 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile?
3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile has a molecular weight of 358.42 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-4-phenyl-1,2-dihydro-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 18374557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).