3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

C15H21N3O3S — CID 90301298

IUPAC3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESCC12N=C(N)C(C)(C)S(=O)(=O)C1CCOc1ccc(N)cc12
InChIInChI=1S/C15H21N3O3S/c1-14(2)13(17)18-15(3)10-8-9(16)4-5-11(10)21-7-6-12(15)22(14,19)20/h4-5,8,12H,6-7,16H2,1-3H3,(H2,17,18)
InChIKeyKOPGCMKDGLFMLT-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.20
Rot. Bonds

About 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 90301298) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.

Molecular Properties

Compound Name3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID90301298
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESCC12N=C(N)C(C)(C)S(=O)(=O)C1CCOc1ccc(N)cc12
InChIInChI=1S/C15H21N3O3S/c1-14(2)13(17)18-15(3)10-8-9(16)4-5-11(10)21-7-6-12(15)22(14,19)20/h4-5,8,12H,6-7,16H2,1-3H3,(H2,17,18)
InChIKeyKOPGCMKDGLFMLT-UHFFFAOYSA-N
XLogP1.20
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine 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 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The IUPAC name of 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 90301298) is 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.
What is the SMILES notation for 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The canonical SMILES for 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is CC12N=C(N)C(C)(C)S(=O)(=O)C1CCOc1ccc(N)cc12.
What is the InChIKey of 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is KOPGCMKDGLFMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-14(2)13(17)18-15(3)10-8-9(16)4-5-11(10)21-7-6-12(15)22(14,19)20/h4-5,8,12H,6-7,16H2,1-3H3,(H2,17,18).
What are the key properties of 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 323.42 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 90301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).