6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one

C20H16FN3O2 — CID 127032035

IUPAC6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C20H16FN3O2/c21-15-3-5-16(6-4-15)24(12-14-2-1-9-22-11-14)17-7-8-19-18(10-17)23-20(25)13-26-19/h1-11H,12-13H2,(H,23,25)
InChIKeyVJYXOWPQLCEEID-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.89
Rot. Bonds4

About 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one

6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one (PubChem CID 127032035) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one
PubChem CID127032035
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C20H16FN3O2/c21-15-3-5-16(6-4-15)24(12-14-2-1-9-22-11-14)17-7-8-19-18(10-17)23-20(25)13-26-19/h1-11H,12-13H2,(H,23,25)
InChIKeyVJYXOWPQLCEEID-UHFFFAOYSA-N
XLogP3.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one (CID 127032035) is 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(N(Cc3cccnc3)c3ccc(F)cc3)cc2N1.
What is the InChIKey of 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is VJYXOWPQLCEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-15-3-5-16(6-4-15)24(12-14-2-1-9-22-11-14)17-7-8-19-18(10-17)23-20(25)13-26-19/h1-11H,12-13H2,(H,23,25).
What are the key properties of 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one?
6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 349.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-N-(pyridin-3-ylmethyl)anilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127032035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).