7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one

C19H18F2N2OS — CID 66548313

IUPAC7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one
SMILESCc1cc(=O)cc2sc3cc(N4CCC(F)(F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C19H18F2N2OS/c1-11-7-13(23-5-3-19(20,21)4-6-23)9-15-17(11)22-18-12(2)8-14(24)10-16(18)25-15/h7-10H,3-6H2,1-2H3
InChIKeyHSGGWGWSEQZGSN-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.61
Rot. Bonds1

About 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one

7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one (PubChem CID 66548313) has the molecular formula C19H18F2N2OS and a molecular weight of 360.43 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one.

Molecular Properties

Compound Name7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one
PubChem CID66548313
Molecular FormulaC19H18F2N2OS
Molecular Weight360.43 g/mol
Exact Mass360.11
IUPAC Name7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one
SMILESCc1cc(=O)cc2sc3cc(N4CCC(F)(F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C19H18F2N2OS/c1-11-7-13(23-5-3-19(20,21)4-6-23)9-15-17(11)22-18-12(2)8-14(24)10-16(18)25-15/h7-10H,3-6H2,1-2H3
InChIKeyHSGGWGWSEQZGSN-UHFFFAOYSA-N
XLogP4.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one?
The IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one (CID 66548313) is 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one.
What is the SMILES notation for 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one?
The canonical SMILES for 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one is Cc1cc(=O)cc2sc3cc(N4CCC(F)(F)CC4)cc(C)c3nc1-2.
What is the InChIKey of 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one?
The InChIKey is HSGGWGWSEQZGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2OS/c1-11-7-13(23-5-3-19(20,21)4-6-23)9-15-17(11)22-18-12(2)8-14(24)10-16(18)25-15/h7-10H,3-6H2,1-2H3.
What are the key properties of 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one?
7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one has a molecular weight of 360.43 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluoropiperidin-1-yl)-1,9-dimethylphenothiazin-3-one is sourced from PubChem (CID 66548313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).