14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

C21H16FNO3S2 — CID 43842527

IUPAC14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2
InChIKeyRXMQMIRVSGXJMS-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.18
Rot. Bonds3

About 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (PubChem CID 43842527) has the molecular formula C21H16FNO3S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.

Molecular Properties

Compound Name14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
PubChem CID43842527
Molecular FormulaC21H16FNO3S2
Molecular Weight413.50 g/mol
Exact Mass413.06
IUPAC Name14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2
InChIKeyRXMQMIRVSGXJMS-UHFFFAOYSA-N
XLogP4.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The IUPAC name of 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (CID 43842527) is 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.
What is the SMILES notation for 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The canonical SMILES for 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)c1ccc(F)cc1.
What is the InChIKey of 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The InChIKey is RXMQMIRVSGXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2.
What are the key properties of 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one has a molecular weight of 413.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(4-fluorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is sourced from PubChem (CID 43842527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).