4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine

C23H26F2N3OS+ — CID 70675796

IUPAC4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
SMILESCc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2
InChIInChI=1S/C23H26F2N3OS/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h11-14H,3-10H2,1-2H3/q+1
InChIKeyXUXHKJDIMNEOIH-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.06
Rot. Bonds1

About 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine

4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine (PubChem CID 70675796) has the molecular formula C23H26F2N3OS+ and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine.

Molecular Properties

Compound Name4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
PubChem CID70675796
Molecular FormulaC23H26F2N3OS+
Molecular Weight430.54 g/mol
Exact Mass430.18
IUPAC Name4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
SMILESCc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2
InChIInChI=1S/C23H26F2N3OS/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h11-14H,3-10H2,1-2H3/q+1
InChIKeyXUXHKJDIMNEOIH-UHFFFAOYSA-N
XLogP4.06
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The IUPAC name of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine (CID 70675796) is 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine.
What is the SMILES notation for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The canonical SMILES for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine is Cc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.
What is the InChIKey of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The InChIKey is XUXHKJDIMNEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N3OS/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h11-14H,3-10H2,1-2H3/q+1.
What are the key properties of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine has a molecular weight of 430.54 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine is sourced from PubChem (CID 70675796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).