1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane

C15H21FN2S — CID 22448543

IUPAC1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C15H21FN2S/c1-17-6-2-7-18(9-8-17)14-5-10-19-15-4-3-12(16)11-13(14)15/h3-4,11,14H,2,5-10H2,1H3
InChIKeyBSAGQKKHXSTBCS-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.00
Rot. Bonds1

About 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane

1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane (PubChem CID 22448543) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane
PubChem CID22448543
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C15H21FN2S/c1-17-6-2-7-18(9-8-17)14-5-10-19-15-4-3-12(16)11-13(14)15/h3-4,11,14H,2,5-10H2,1H3
InChIKeyBSAGQKKHXSTBCS-UHFFFAOYSA-N
XLogP3.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane 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 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane (CID 22448543) is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane is CN1CCCN(C2CCSc3ccc(F)cc32)CC1.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane?
The InChIKey is BSAGQKKHXSTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-17-6-2-7-18(9-8-17)14-5-10-19-15-4-3-12(16)11-13(14)15/h3-4,11,14H,2,5-10H2,1H3.
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane?
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane has a molecular weight of 280.41 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 22448543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).