6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one

C9H9FN2O2 — CID 59298314

IUPAC6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1F)OCC(=O)N2
InChIInChI=1S/C9H9FN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13)
InChIKeyYANNCICNBCKFMT-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.62
Rot. Bonds1

About 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one

6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 59298314) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID59298314
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1F)OCC(=O)N2
InChIInChI=1S/C9H9FN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13)
InChIKeyYANNCICNBCKFMT-UHFFFAOYSA-N
XLogP0.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
CID 22625617
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
CID 91666287
6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 127033260
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249763
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249480
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one (CID 59298314) is 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one is NCc1cc2c(cc1F)OCC(=O)N2.
What is the InChIKey of 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is YANNCICNBCKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13).
What are the key properties of 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one?
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 196.18 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59298314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).