15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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

C21H14FN3O2S — CID 67356890

IUPAC15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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)(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C21H14FN3O2S/c1-21(27,11-4-7-23-8-5-11)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)28-20)6-9-24-19(16)26/h2-10,27H,1H3,(H,24,26)
InChIKeyLFIGZOYRFRUTRV-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.08
Rot. Bonds2

About 15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 67356890) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 CID67356890
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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)(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C21H14FN3O2S/c1-21(27,11-4-7-23-8-5-11)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)28-20)6-9-24-19(16)26/h2-10,27H,1H3,(H,24,26)
InChIKeyLFIGZOYRFRUTRV-UHFFFAOYSA-N
XLogP4.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-hydroxy-1-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 67356890) is 15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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)(c1ccncc1)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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 LFIGZOYRFRUTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c1-21(27,11-4-7-23-8-5-11)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)28-20)6-9-24-19(16)26/h2-10,27H,1H3,(H,24,26).
What are the key properties of 15-fluoro-4-(1-hydroxy-1-pyridin-4-ylethyl)-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-pyridin-4-ylethyl)-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 391.43 g/mol, XLogP of 4.08, 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-pyridin-4-ylethyl)-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 67356890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).