15-fluoro-4-(pyridine-4-carbonyl)-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

C20H10FN3O2S — CID 67376245

IUPAC15-fluoro-4-(pyridine-4-carbonyl)-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=C(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C20H10FN3O2S/c21-11-1-2-12-14(9-11)15-13(5-8-23-19(15)26)18-16(12)24-20(27-18)17(25)10-3-6-22-7-4-10/h1-9H,(H,23,26)
InChIKeyNOXTWHPIDMIUMQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.06
Rot. Bonds2

About 15-fluoro-4-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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 67376245) has the molecular formula C20H10FN3O2S and a molecular weight of 375.38 g/mol. Its IUPAC name is 15-fluoro-4-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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 CID67376245
Molecular FormulaC20H10FN3O2S
Molecular Weight375.38 g/mol
Exact Mass375.05
IUPAC Name15-fluoro-4-(pyridine-4-carbonyl)-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=C(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C20H10FN3O2S/c21-11-1-2-12-14(9-11)15-13(5-8-23-19(15)26)18-16(12)24-20(27-18)17(25)10-3-6-22-7-4-10/h1-9H,(H,23,26)
InChIKeyNOXTWHPIDMIUMQ-UHFFFAOYSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-(pyridine-4-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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 67376245) is 15-fluoro-4-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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=C(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 15-fluoro-4-(pyridine-4-carbonyl)-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 NOXTWHPIDMIUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10FN3O2S/c21-11-1-2-12-14(9-11)15-13(5-8-23-19(15)26)18-16(12)24-20(27-18)17(25)10-3-6-22-7-4-10/h1-9H,(H,23,26).
What are the key properties of 15-fluoro-4-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-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 375.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(pyridine-4-carbonyl)-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 67376245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).