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

C21H14FN3O3S — CID 67376798

IUPAC15-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
SMILESCOc1ccc(C(O)c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)cn1
InChIInChI=1S/C21H14FN3O3S/c1-28-15-5-2-10(9-24-15)18(26)21-25-17-12-4-3-11(22)8-14(12)16-13(19(17)29-21)6-7-23-20(16)27/h2-9,18,26H,1H3,(H,23,27)
InChIKeyXXLPGCMKHVKGAI-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.92
Rot. Bonds3

About 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

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 (PubChem CID 67376798) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID67376798
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name15-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
SMILESCOc1ccc(C(O)c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)cn1
InChIInChI=1S/C21H14FN3O3S/c1-28-15-5-2-10(9-24-15)18(26)21-25-17-12-4-3-11(22)8-14(12)16-13(19(17)29-21)6-7-23-20(16)27/h2-9,18,26H,1H3,(H,23,27)
InChIKeyXXLPGCMKHVKGAI-UHFFFAOYSA-N
XLogP3.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(O)c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)cn1.
What is the InChIKey of 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?
The InChIKey is XXLPGCMKHVKGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-28-15-5-2-10(9-24-15)18(26)21-25-17-12-4-3-11(22)8-14(12)16-13(19(17)29-21)6-7-23-20(16)27/h2-9,18,26H,1H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 407.43 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67376798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).