15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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

C20H13FN4OS — CID 67356659

IUPAC15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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(SCc4cccnc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H13FN4OS/c21-12-3-4-13-15(8-12)16-14(5-7-23-19(16)26)18-17(13)24-20(25-18)27-10-11-2-1-6-22-9-11/h1-9H,10H2,(H,23,26)(H,24,25)
InChIKeyUFQNQOKMAHLJOO-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.38
Rot. Bonds3

About 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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

15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 67356659) has the molecular formula C20H13FN4OS and a molecular weight of 376.42 g/mol. Its IUPAC name is 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 Name15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 CID67356659
Molecular FormulaC20H13FN4OS
Molecular Weight376.42 g/mol
Exact Mass376.08
IUPAC Name15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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(SCc4cccnc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H13FN4OS/c21-12-3-4-13-15(8-12)16-14(5-7-23-19(16)26)18-17(13)24-20(25-18)27-10-11-2-1-6-22-9-11/h1-9H,10H2,(H,23,26)(H,24,25)
InChIKeyUFQNQOKMAHLJOO-UHFFFAOYSA-N
XLogP4.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 67356659) is 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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(SCc4cccnc4)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 UFQNQOKMAHLJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4OS/c21-12-3-4-13-15(8-12)16-14(5-7-23-19(16)26)18-17(13)24-20(25-18)27-10-11-2-1-6-22-9-11/h1-9H,10H2,(H,23,26)(H,24,25).
What are the key properties of 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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?
15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 376.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-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 67356659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).