15-fluoro-4-[hydroxy(pyridin-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 11574388

IUPAC15-fluoro-4-[hydroxy(pyridin-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(C(O)c4cccnc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O2S/c21-11-3-4-12-14(8-11)15-13(5-7-23-19(15)26)18-16(12)24-20(27-18)17(25)10-2-1-6-22-9-10/h1-9,17,25H,(H,23,26)
InChIKeyNMSZFBZSIDVBEL-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.91
Rot. Bonds2

About 15-fluoro-4-[hydroxy(pyridin-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-[hydroxy(pyridin-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 11574388) has the molecular formula C20H12FN3O2S and a molecular weight of 377.40 g/mol. Its IUPAC name is 15-fluoro-4-[hydroxy(pyridin-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-[hydroxy(pyridin-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 CID11574388
Molecular FormulaC20H12FN3O2S
Molecular Weight377.40 g/mol
Exact Mass377.06
IUPAC Name15-fluoro-4-[hydroxy(pyridin-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(C(O)c4cccnc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O2S/c21-11-3-4-12-14(8-11)15-13(5-7-23-19(15)26)18-16(12)24-20(27-18)17(25)10-2-1-6-22-9-10/h1-9,17,25H,(H,23,26)
InChIKeyNMSZFBZSIDVBEL-UHFFFAOYSA-N
XLogP3.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-[hydroxy(pyridin-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 with MolForge

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Related Compounds

(R)-2-(benzo[d]thiazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881937
15-Fluoro-4-(1-hydroxy-1-pyridin-3-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 67356191
15-Fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-yl]-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 67356235
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
15-Fluoro-4-(pyridin-4-ylmethyl)-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 67375979
15-Fluoro-4-(1-hydroxy-4-oxocyclohexyl)-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 67376167
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
15-Fluoro-4-(3-hydroxypentan-3-yl)-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 67376270
15-Fluoro-4-[1-hydroxy-1-(1-oxidopyridin-1-ium-3-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 67376271
15-Fluoro-4-[hydroxy-(6-methoxy-3-pyridinyl)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 67376798
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
15-Fluoro-4-pyridin-4-ylsulfanyl-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 67377159

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[hydroxy(pyridin-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-[hydroxy(pyridin-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 11574388) is 15-fluoro-4-[hydroxy(pyridin-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-[hydroxy(pyridin-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-[hydroxy(pyridin-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(C(O)c4cccnc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[hydroxy(pyridin-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 NMSZFBZSIDVBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O2S/c21-11-3-4-12-14(8-11)15-13(5-7-23-19(15)26)18-16(12)24-20(27-18)17(25)10-2-1-6-22-9-10/h1-9,17,25H,(H,23,26).
What are the key properties of 15-fluoro-4-[hydroxy(pyridin-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-[hydroxy(pyridin-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 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[hydroxy(pyridin-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 11574388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).