N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide

C20H19FN4OS — CID 90908139

IUPACN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide
SMILESO=S(Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F)C1CCCCC1
InChIInChI=1S/C20H19FN4OS/c21-19-17(25-27(26)12-4-2-1-3-5-12)7-6-14-15-10-22-9-8-13(15)16-11-23-24-20(16)18(14)19/h6-12,25H,1-5H2,(H,23,24)
InChIKeyQNJCLXQXDSRVIN-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.81
Rot. Bonds3

About N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide

N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide (PubChem CID 90908139) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide.

Molecular Properties

Compound NameN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide
PubChem CID90908139
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC NameN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide
SMILESO=S(Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F)C1CCCCC1
InChIInChI=1S/C20H19FN4OS/c21-19-17(25-27(26)12-4-2-1-3-5-12)7-6-14-15-10-22-9-8-13(15)16-11-23-24-20(16)18(14)19/h6-12,25H,1-5H2,(H,23,24)
InChIKeyQNJCLXQXDSRVIN-UHFFFAOYSA-N
XLogP4.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide?
The IUPAC name of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide (CID 90908139) is N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide.
What is the SMILES notation for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide?
The canonical SMILES for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide is O=S(Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F)C1CCCCC1.
What is the InChIKey of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide?
The InChIKey is QNJCLXQXDSRVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-19-17(25-27(26)12-4-2-1-3-5-12)7-6-14-15-10-22-9-8-13(15)16-11-23-24-20(16)18(14)19/h6-12,25H,1-5H2,(H,23,24).
What are the key properties of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide?
N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide has a molecular weight of 382.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)cyclohexanesulfinamide is sourced from PubChem (CID 90908139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).