7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine

C9H11FN2S — CID 22036802

IUPAC7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine
SMILESNN1CCCSc2ccc(F)cc21
InChIInChI=1S/C9H11FN2S/c10-7-2-3-9-8(6-7)12(11)4-1-5-13-9/h2-3,6H,1,4-5,11H2
InChIKeyPNRGVLXPICMCNX-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.00
Rot. Bonds

About 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine

7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine (PubChem CID 22036802) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine.

Molecular Properties

Compound Name7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine
PubChem CID22036802
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine
SMILESNN1CCCSc2ccc(F)cc21
InChIInChI=1S/C9H11FN2S/c10-7-2-3-9-8(6-7)12(11)4-1-5-13-9/h2-3,6H,1,4-5,11H2
InChIKeyPNRGVLXPICMCNX-UHFFFAOYSA-N
XLogP2.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine?
The IUPAC name of 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine (CID 22036802) is 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine.
What is the SMILES notation for 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine?
The canonical SMILES for 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine is NN1CCCSc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine?
The InChIKey is PNRGVLXPICMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2S/c10-7-2-3-9-8(6-7)12(11)4-1-5-13-9/h2-3,6H,1,4-5,11H2.
What are the key properties of 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine?
7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine has a molecular weight of 198.27 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dihydro-2H-1,5-benzothiazepin-5-amine is sourced from PubChem (CID 22036802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).