9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one

C27H19F2NOS — CID 164577758

IUPAC9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one
SMILESO=c1c2ccc(F)cc2c2cc(-c3ccc(F)cc3)sc2c2cc(N3CCCC3)ccc12
InChIInChI=1S/C27H19F2NOS/c28-17-5-3-16(4-6-17)25-15-24-22-13-18(29)7-9-20(22)26(31)21-10-8-19(30-11-1-2-12-30)14-23(21)27(24)32-25/h3-10,13-15H,1-2,11-12H2
InChIKeyDRWYSWMVUVWZFM-UHFFFAOYSA-N
MW443.52 g/mol
LogP7.11
Rot. Bonds2

About 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one

9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one (PubChem CID 164577758) has the molecular formula C27H19F2NOS and a molecular weight of 443.52 g/mol. Its IUPAC name is 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one.

Molecular Properties

Compound Name9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one
PubChem CID164577758
Molecular FormulaC27H19F2NOS
Molecular Weight443.52 g/mol
Exact Mass443.12
IUPAC Name9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one
SMILESO=c1c2ccc(F)cc2c2cc(-c3ccc(F)cc3)sc2c2cc(N3CCCC3)ccc12
InChIInChI=1S/C27H19F2NOS/c28-17-5-3-16(4-6-17)25-15-24-22-13-18(29)7-9-20(22)26(31)21-10-8-19(30-11-1-2-12-30)14-23(21)27(24)32-25/h3-10,13-15H,1-2,11-12H2
InChIKeyDRWYSWMVUVWZFM-UHFFFAOYSA-N
XLogP7.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one?
The IUPAC name of 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one (CID 164577758) is 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one.
What is the SMILES notation for 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one?
The canonical SMILES for 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one is O=c1c2ccc(F)cc2c2cc(-c3ccc(F)cc3)sc2c2cc(N3CCCC3)ccc12.
What is the InChIKey of 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one?
The InChIKey is DRWYSWMVUVWZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NOS/c28-17-5-3-16(4-6-17)25-15-24-22-13-18(29)7-9-20(22)26(31)21-10-8-19(30-11-1-2-12-30)14-23(21)27(24)32-25/h3-10,13-15H,1-2,11-12H2.
What are the key properties of 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one?
9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one has a molecular weight of 443.52 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-(4-fluorophenyl)-17-pyrrolidin-1-yl-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaen-13-one is sourced from PubChem (CID 164577758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).