4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

C16H9FO2S — CID 171849238

IUPAC4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCOc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O
InChIInChI=1S/C16H9FO2S/c1-19-13-5-4-10-14-12(13)6-8-2-3-9(17)7-11(8)15(14)20-16(10)18/h2-7H,1H3
InChIKeyFXIKGOMHRYBAJG-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.39
Rot. Bonds1

About 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (PubChem CID 171849238) has the molecular formula C16H9FO2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.

Molecular Properties

Compound Name4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
PubChem CID171849238
Molecular FormulaC16H9FO2S
Molecular Weight284.31 g/mol
Exact Mass284.03
IUPAC Name4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCOc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O
InChIInChI=1S/C16H9FO2S/c1-19-13-5-4-10-14-12(13)6-8-2-3-9(17)7-11(8)15(14)20-16(10)18/h2-7H,1H3
InChIKeyFXIKGOMHRYBAJG-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The IUPAC name of 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (CID 171849238) is 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.
What is the SMILES notation for 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The canonical SMILES for 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is COc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O.
What is the InChIKey of 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The InChIKey is FXIKGOMHRYBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FO2S/c1-19-13-5-4-10-14-12(13)6-8-2-3-9(17)7-11(8)15(14)20-16(10)18/h2-7H,1H3.
What are the key properties of 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one has a molecular weight of 284.31 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is sourced from PubChem (CID 171849238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).