15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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

C20H12FN3O2S — CID 67377000

IUPAC15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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
SMILESO=c1[nH]ccc2c3sc(Cc4ccc[n+]([O-])c4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O2S/c21-12-3-4-13-15(9-12)17-14(5-6-22-20(17)25)19-18(13)23-16(27-19)8-11-2-1-7-24(26)10-11/h1-7,9-10H,8H2,(H,22,25)
InChIKeyKAHIDPVFKFTIDJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.65
Rot. Bonds2

About 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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 67377000) has the molecular formula C20H12FN3O2S and a molecular weight of 377.40 g/mol. Its IUPAC name is 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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 CID67377000
Molecular FormulaC20H12FN3O2S
Molecular Weight377.40 g/mol
Exact Mass377.06
IUPAC Name15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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
SMILESO=c1[nH]ccc2c3sc(Cc4ccc[n+]([O-])c4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O2S/c21-12-3-4-13-15(9-12)17-14(5-6-22-20(17)25)19-18(13)23-16(27-19)8-11-2-1-7-24(26)10-11/h1-7,9-10H,8H2,(H,22,25)
InChIKeyKAHIDPVFKFTIDJ-UHFFFAOYSA-N
XLogP3.65
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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 67377000) is 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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 O=c1[nH]ccc2c3sc(Cc4ccc[n+]([O-])c4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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 KAHIDPVFKFTIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O2S/c21-12-3-4-13-15(9-12)17-14(5-6-22-20(17)25)19-18(13)23-16(27-19)8-11-2-1-7-24(26)10-11/h1-7,9-10H,8H2,(H,22,25).
What are the key properties of 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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-oxidopyridin-1-ium-3-yl)methyl]-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 377.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[(1-oxidopyridin-1-ium-3-yl)methyl]-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 67377000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).