9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one

C20H21BrFN3O — CID 118888503

IUPAC9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ccc(F)cc4)c(Br)cn3)CC2)N1
InChIInChI=1S/C20H21BrFN3O/c21-17-13-23-18(12-16(17)14-3-5-15(22)6-4-14)25-10-8-20(9-11-25)7-1-2-19(26)24-20/h3-6,12-13H,1-2,7-11H2,(H,24,26)
InChIKeyKSKGPQOAYSTEKJ-UHFFFAOYSA-N
MW418.31 g/mol
LogP4.29
Rot. Bonds2

About 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one

9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 118888503) has the molecular formula C20H21BrFN3O and a molecular weight of 418.31 g/mol. Its IUPAC name is 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID118888503
Molecular FormulaC20H21BrFN3O
Molecular Weight418.31 g/mol
Exact Mass417.09
IUPAC Name9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ccc(F)cc4)c(Br)cn3)CC2)N1
InChIInChI=1S/C20H21BrFN3O/c21-17-13-23-18(12-16(17)14-3-5-15(22)6-4-14)25-10-8-20(9-11-25)7-1-2-19(26)24-20/h3-6,12-13H,1-2,7-11H2,(H,24,26)
InChIKeyKSKGPQOAYSTEKJ-UHFFFAOYSA-N
XLogP4.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one (CID 118888503) is 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(-c4ccc(F)cc4)c(Br)cn3)CC2)N1.
What is the InChIKey of 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is KSKGPQOAYSTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O/c21-17-13-23-18(12-16(17)14-3-5-15(22)6-4-14)25-10-8-20(9-11-25)7-1-2-19(26)24-20/h3-6,12-13H,1-2,7-11H2,(H,24,26).
What are the key properties of 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one?
9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 418.31 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 118888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).