3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine

C17H19FN2O3S — CID 123395077

IUPAC3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2NS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C17H19FN2O3S/c1-23-10-4-9-19-17-13-5-2-3-6-15(13)20-24(21,22)16-11-12(18)7-8-14(16)17/h2-3,5-8,11,17,19-20H,4,9-10H2,1H3
InChIKeyPHWUNFASRGLNEK-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.66
Rot. Bonds5

About 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine

3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine (PubChem CID 123395077) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine
PubChem CID123395077
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2NS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C17H19FN2O3S/c1-23-10-4-9-19-17-13-5-2-3-6-15(13)20-24(21,22)16-11-12(18)7-8-14(16)17/h2-3,5-8,11,17,19-20H,4,9-10H2,1H3
InChIKeyPHWUNFASRGLNEK-UHFFFAOYSA-N
XLogP2.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine (CID 123395077) is 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2NS(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is PHWUNFASRGLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-23-10-4-9-19-17-13-5-2-3-6-15(13)20-24(21,22)16-11-12(18)7-8-14(16)17/h2-3,5-8,11,17,19-20H,4,9-10H2,1H3.
What are the key properties of 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine?
3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 350.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxypropyl)-5,5-dioxo-6,11-dihydrobenzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123395077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).