4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one

C14H10FIN2OS — CID 79269857

IUPAC4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one
SMILESO=C1Nc2cc(I)c(F)cc2N2CCc3sccc3C12
InChIInChI=1S/C14H10FIN2OS/c15-8-5-11-10(6-9(8)16)17-14(19)13-7-2-4-20-12(7)1-3-18(11)13/h2,4-6,13H,1,3H2,(H,17,19)
InChIKeyVGEUKNYHZUEFAH-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.55
Rot. Bonds

About 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one

4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one (PubChem CID 79269857) has the molecular formula C14H10FIN2OS and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one.

Molecular Properties

Compound Name4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one
PubChem CID79269857
Molecular FormulaC14H10FIN2OS
Molecular Weight400.22 g/mol
Exact Mass399.95
IUPAC Name4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one
SMILESO=C1Nc2cc(I)c(F)cc2N2CCc3sccc3C12
InChIInChI=1S/C14H10FIN2OS/c15-8-5-11-10(6-9(8)16)17-14(19)13-7-2-4-20-12(7)1-3-18(11)13/h2,4-6,13H,1,3H2,(H,17,19)
InChIKeyVGEUKNYHZUEFAH-UHFFFAOYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one?
The IUPAC name of 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one (CID 79269857) is 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one.
What is the SMILES notation for 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one?
The canonical SMILES for 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one is O=C1Nc2cc(I)c(F)cc2N2CCc3sccc3C12.
What is the InChIKey of 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one?
The InChIKey is VGEUKNYHZUEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FIN2OS/c15-8-5-11-10(6-9(8)16)17-14(19)13-7-2-4-20-12(7)1-3-18(11)13/h2,4-6,13H,1,3H2,(H,17,19).
What are the key properties of 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one?
4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one has a molecular weight of 400.22 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one is sourced from PubChem (CID 79269857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).