9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H11FN2O2 — CID 82230562

IUPAC9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(N)cc(F)cc2NC1=O
InChIInChI=1S/C10H11FN2O2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4,12H2,1H3,(H,13,14)
InChIKeyWFADSRIRVKSRPN-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.37
Rot. Bonds

About 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82230562) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82230562
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(N)cc(F)cc2NC1=O
InChIInChI=1S/C10H11FN2O2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4,12H2,1H3,(H,13,14)
InChIKeyWFADSRIRVKSRPN-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82230562) is 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1COc2c(N)cc(F)cc2NC1=O.
What is the InChIKey of 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is WFADSRIRVKSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-5-4-15-9-7(12)2-6(11)3-8(9)13-10(5)14/h2-3,5H,4,12H2,1H3,(H,13,14).
What are the key properties of 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 210.21 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).