4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

C16H17F2N3S — CID 102559324

IUPAC4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESFc1cc2ncc(N3CCSC4CCCCC43)nc2cc1F
InChIInChI=1S/C16H17F2N3S/c17-10-7-12-13(8-11(10)18)20-16(9-19-12)21-5-6-22-15-4-2-1-3-14(15)21/h7-9,14-15H,1-6H2
InChIKeyMRAPTVLXZKHGSD-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.77
Rot. Bonds1

About 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (PubChem CID 102559324) has the molecular formula C16H17F2N3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.

Molecular Properties

Compound Name4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
PubChem CID102559324
Molecular FormulaC16H17F2N3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESFc1cc2ncc(N3CCSC4CCCCC43)nc2cc1F
InChIInChI=1S/C16H17F2N3S/c17-10-7-12-13(8-11(10)18)20-16(9-19-12)21-5-6-22-15-4-2-1-3-14(15)21/h7-9,14-15H,1-6H2
InChIKeyMRAPTVLXZKHGSD-UHFFFAOYSA-N
XLogP3.77
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The IUPAC name of 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (CID 102559324) is 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.
What is the SMILES notation for 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The canonical SMILES for 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is Fc1cc2ncc(N3CCSC4CCCCC43)nc2cc1F.
What is the InChIKey of 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The InChIKey is MRAPTVLXZKHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3S/c17-10-7-12-13(8-11(10)18)20-16(9-19-12)21-5-6-22-15-4-2-1-3-14(15)21/h7-9,14-15H,1-6H2.
What are the key properties of 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine has a molecular weight of 321.40 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-difluoroquinoxalin-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is sourced from PubChem (CID 102559324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).