3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

C14H10FNOS — CID 12756958

IUPAC3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESNc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C14H10FNOS/c15-9-2-1-8-5-12(17)11-7-10(16)3-4-13(11)18-14(8)6-9/h1-4,6-7H,5,16H2
InChIKeyQVWCZVAHIQFDKZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.30
Rot. Bonds

About 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 12756958) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID12756958
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESNc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C14H10FNOS/c15-9-2-1-8-5-12(17)11-7-10(16)3-4-13(11)18-14(8)6-9/h1-4,6-7H,5,16H2
InChIKeyQVWCZVAHIQFDKZ-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (CID 12756958) is 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is Nc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is QVWCZVAHIQFDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-9-2-1-8-5-12(17)11-7-10(16)3-4-13(11)18-14(8)6-9/h1-4,6-7H,5,16H2.
What are the key properties of 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 259.31 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 12756958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).