4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C18H8Cl2FN5OS — CID 87368531

IUPAC4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(Sc4c(Cl)cnnc4Cl)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C18H8Cl2FN5OS/c19-11-6-23-26-16(20)15(11)28-18-24-13-8-2-1-7(21)5-10(8)12-9(14(13)25-18)3-4-22-17(12)27/h1-6H,(H,22,27)(H,24,25)
InChIKeyMMPQLTHDIQHKAM-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.94
Rot. Bonds2

About 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 87368531) has the molecular formula C18H8Cl2FN5OS and a molecular weight of 432.27 g/mol. Its IUPAC name is 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID87368531
Molecular FormulaC18H8Cl2FN5OS
Molecular Weight432.27 g/mol
Exact Mass430.98
IUPAC Name4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(Sc4c(Cl)cnnc4Cl)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C18H8Cl2FN5OS/c19-11-6-23-26-16(20)15(11)28-18-24-13-8-2-1-7(21)5-10(8)12-9(14(13)25-18)3-4-22-17(12)27/h1-6H,(H,22,27)(H,24,25)
InChIKeyMMPQLTHDIQHKAM-UHFFFAOYSA-N
XLogP4.94
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 87368531) is 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3nc(Sc4c(Cl)cnnc4Cl)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is MMPQLTHDIQHKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2FN5OS/c19-11-6-23-26-16(20)15(11)28-18-24-13-8-2-1-7(21)5-10(8)12-9(14(13)25-18)3-4-22-17(12)27/h1-6H,(H,22,27)(H,24,25).
What are the key properties of 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 432.27 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloropyridazin-4-yl)sulfanyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 87368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).