3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile

C22H17FN4O2S — CID 11697446

IUPAC3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)C1
InChIInChI=1S/C22H17FN4O2S/c23-13-3-4-14-16(10-13)18-15(6-8-25-21(18)29)20-19(14)26-22(30-20)12-2-1-9-27(11-12)17(28)5-7-24/h3-4,6,8,10,12H,1-2,5,9,11H2,(H,25,29)
InChIKeyXBKGYLFQWVXMNZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.05
Rot. Bonds2

About 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile

3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 11697446) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile
PubChem CID11697446
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)C1
InChIInChI=1S/C22H17FN4O2S/c23-13-3-4-14-16(10-13)18-15(6-8-25-21(18)29)20-19(14)26-22(30-20)12-2-1-9-27(11-12)17(28)5-7-24/h3-4,6,8,10,12H,1-2,5,9,11H2,(H,25,29)
InChIKeyXBKGYLFQWVXMNZ-UHFFFAOYSA-N
XLogP4.05
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile (CID 11697446) is 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)C1.
What is the InChIKey of 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is XBKGYLFQWVXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-13-3-4-14-16(10-13)18-15(6-8-25-21(18)29)20-19(14)26-22(30-20)12-2-1-9-27(11-12)17(28)5-7-24/h3-4,6,8,10,12H,1-2,5,9,11H2,(H,25,29).
What are the key properties of 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile?
3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 420.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 11697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).