9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one

C12H12ClFN2OS — CID 79296045

IUPAC9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CSCCN2c2cc(F)c(Cl)cc2N1
InChIInChI=1S/C12H12ClFN2OS/c13-8-4-10-11(5-9(8)14)16-1-2-18-6-7(16)3-12(17)15-10/h4-5,7H,1-3,6H2,(H,15,17)
InChIKeyDSJBYWNIPOUBPO-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.74
Rot. Bonds

About 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one

9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (PubChem CID 79296045) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
PubChem CID79296045
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CSCCN2c2cc(F)c(Cl)cc2N1
InChIInChI=1S/C12H12ClFN2OS/c13-8-4-10-11(5-9(8)14)16-1-2-18-6-7(16)3-12(17)15-10/h4-5,7H,1-3,6H2,(H,15,17)
InChIKeyDSJBYWNIPOUBPO-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The IUPAC name of 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (CID 79296045) is 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is O=C1CC2CSCCN2c2cc(F)c(Cl)cc2N1.
What is the InChIKey of 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The InChIKey is DSJBYWNIPOUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c13-8-4-10-11(5-9(8)14)16-1-2-18-6-7(16)3-12(17)15-10/h4-5,7H,1-3,6H2,(H,15,17).
What are the key properties of 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one has a molecular weight of 286.76 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-10-fluoro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 79296045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).