15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C21H14FN3O3S — CID 67377188

IUPAC15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(O)(c1cc[n+]([O-])cc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C21H14FN3O3S/c1-21(27,11-5-8-25(28)9-6-11)20-24-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-23-19(16)26/h2-10,27H,1H3,(H,23,26)
InChIKeyCSEOAEZTKKOIBJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.32
Rot. Bonds2

About 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 67377188) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID67377188
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(O)(c1cc[n+]([O-])cc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C21H14FN3O3S/c1-21(27,11-5-8-25(28)9-6-11)20-24-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-23-19(16)26/h2-10,27H,1H3,(H,23,26)
InChIKeyCSEOAEZTKKOIBJ-UHFFFAOYSA-N
XLogP3.32
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 67377188) is 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is CC(O)(c1cc[n+]([O-])cc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is CSEOAEZTKKOIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-21(27,11-5-8-25(28)9-6-11)20-24-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-23-19(16)26/h2-10,27H,1H3,(H,23,26).
What are the key properties of 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 407.43 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 67377188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).