3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C18H21FN2O2S — CID 167113369

IUPAC3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)c2cc(F)ccc21
InChIInChI=1S/C18H21FN2O2S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-23-2)15-9-8-13(19)12-17(15)24(21)22/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyKYEXEJRKQXSNKB-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.01
Rot. Bonds5

About 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 167113369) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID167113369
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)c2cc(F)ccc21
InChIInChI=1S/C18H21FN2O2S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-23-2)15-9-8-13(19)12-17(15)24(21)22/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyKYEXEJRKQXSNKB-UHFFFAOYSA-N
XLogP3.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 167113369) is 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)c2cc(F)ccc21.
What is the InChIKey of 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is KYEXEJRKQXSNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-23-2)15-9-8-13(19)12-17(15)24(21)22/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3.
What are the key properties of 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 348.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 167113369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).