3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol

C17H20FN3O3S — CID 118374435

IUPAC3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol
SMILESCN1c2ccccc2C(N(N)CCCO)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C17H20FN3O3S/c1-20-15-6-3-2-5-13(15)17(21(19)9-4-10-22)14-8-7-12(18)11-16(14)25(20,23)24/h2-3,5-8,11,17,22H,4,9-10,19H2,1H3
InChIKeyXMIBMRFRSBKAJO-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.61
Rot. Bonds4

About 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol

3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol (PubChem CID 118374435) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol
PubChem CID118374435
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol
SMILESCN1c2ccccc2C(N(N)CCCO)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C17H20FN3O3S/c1-20-15-6-3-2-5-13(15)17(21(19)9-4-10-22)14-8-7-12(18)11-16(14)25(20,23)24/h2-3,5-8,11,17,22H,4,9-10,19H2,1H3
InChIKeyXMIBMRFRSBKAJO-UHFFFAOYSA-N
XLogP1.61
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol?
The IUPAC name of 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol (CID 118374435) is 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol?
The canonical SMILES for 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol is CN1c2ccccc2C(N(N)CCCO)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol?
The InChIKey is XMIBMRFRSBKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-20-15-6-3-2-5-13(15)17(21(19)9-4-10-22)14-8-7-12(18)11-16(14)25(20,23)24/h2-3,5-8,11,17,22H,4,9-10,19H2,1H3.
What are the key properties of 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol?
3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol has a molecular weight of 365.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol is sourced from PubChem (CID 118374435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).