4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride

C21H24ClFN4OS — CID 86672748

IUPAC4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
SMILESFc1cc(N2CCCNCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.[Cl-]
InChIInChI=1S/C21H24FN4OS.ClH/c22-17-12-16(25-6-1-4-23-5-7-25)14-20-21(17)24-18-3-2-15(13-19(18)28-20)26-8-10-27-11-9-26;/h2-3,12-14,23H,1,4-11H2;1H/q+1;/p-1
InChIKeyOPBLVJHYVZBSRH-UHFFFAOYSA-M
MW434.97 g/mol
LogP-0.85
Rot. Bonds1

About 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride

4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride (PubChem CID 86672748) has the molecular formula C21H24ClFN4OS and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
PubChem CID86672748
Molecular FormulaC21H24ClFN4OS
Molecular Weight434.97 g/mol
Exact Mass434.13
IUPAC Name4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
SMILESFc1cc(N2CCCNCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.[Cl-]
InChIInChI=1S/C21H24FN4OS.ClH/c22-17-12-16(25-6-1-4-23-5-7-25)14-20-21(17)24-18-3-2-15(13-19(18)28-20)26-8-10-27-11-9-26;/h2-3,12-14,23H,1,4-11H2;1H/q+1;/p-1
InChIKeyOPBLVJHYVZBSRH-UHFFFAOYSA-M
XLogP-0.85
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride?
The IUPAC name of 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride (CID 86672748) is 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride.
What is the SMILES notation for 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride?
The canonical SMILES for 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride is Fc1cc(N2CCCNCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.[Cl-].
What is the InChIKey of 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride?
The InChIKey is OPBLVJHYVZBSRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24FN4OS.ClH/c22-17-12-16(25-6-1-4-23-5-7-25)14-20-21(17)24-18-3-2-15(13-19(18)28-20)26-8-10-27-11-9-26;/h2-3,12-14,23H,1,4-11H2;1H/q+1;/p-1.
What are the key properties of 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride?
4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride has a molecular weight of 434.97 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride is sourced from PubChem (CID 86672748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).