7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one

C11H10FNO2 — CID 20548636

IUPAC7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one
SMILESCNC1=CC(=O)c2cc(F)ccc2OC1
InChIInChI=1S/C11H10FNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3
InChIKeyAECCTCFQFQTILV-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.50
Rot. Bonds1

About 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one

7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one (PubChem CID 20548636) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one
PubChem CID20548636
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one
SMILESCNC1=CC(=O)c2cc(F)ccc2OC1
InChIInChI=1S/C11H10FNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3
InChIKeyAECCTCFQFQTILV-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one?
The IUPAC name of 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one (CID 20548636) is 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one.
What is the SMILES notation for 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one?
The canonical SMILES for 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one is CNC1=CC(=O)c2cc(F)ccc2OC1.
What is the InChIKey of 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one?
The InChIKey is AECCTCFQFQTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3.
What are the key properties of 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one?
7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one has a molecular weight of 207.20 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(methylamino)-2H-1-benzoxepin-5-one is sourced from PubChem (CID 20548636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).