6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one

C22H17FN2O3 — CID 127030224

IUPAC6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIInChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26)
InChIKeyYIJXPXUAVWVXFR-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.39
Rot. Bonds2

About 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127030224) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID127030224
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIInChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26)
InChIKeyYIJXPXUAVWVXFR-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 127030224) is 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1.
What is the InChIKey of 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YIJXPXUAVWVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26).
What are the key properties of 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 376.39 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127030224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).