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

C18H21FN2O3S — CID 123162385

IUPAC3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C18H21FN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyUWBRBYIRBDHYRS-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.68
Rot. Bonds5

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

3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 123162385) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID123162385
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C18H21FN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyUWBRBYIRBDHYRS-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
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)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 123162385) is 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is UWBRBYIRBDHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/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-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 364.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123162385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).