9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one

C15H19BrFN3O — CID 166066362

IUPAC9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(Cc3ccnc(Br)c3F)CC2)N1
InChIInChI=1S/C15H19BrFN3O/c16-14-13(17)11(3-7-18-14)10-20-8-5-15(6-9-20)4-1-2-12(21)19-15/h3,7H,1-2,4-6,8-10H2,(H,19,21)
InChIKeyDARVHBCJOBZECZ-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.62
Rot. Bonds2

About 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one

9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 166066362) has the molecular formula C15H19BrFN3O and a molecular weight of 356.24 g/mol. Its IUPAC name is 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID166066362
Molecular FormulaC15H19BrFN3O
Molecular Weight356.24 g/mol
Exact Mass355.07
IUPAC Name9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(Cc3ccnc(Br)c3F)CC2)N1
InChIInChI=1S/C15H19BrFN3O/c16-14-13(17)11(3-7-18-14)10-20-8-5-15(6-9-20)4-1-2-12(21)19-15/h3,7H,1-2,4-6,8-10H2,(H,19,21)
InChIKeyDARVHBCJOBZECZ-UHFFFAOYSA-N
XLogP2.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-pyridin-4-ylpiperidine-2,6-dione
CID 44581108
N-(3,4-difluorobenzyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
CID 16189140
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
N-(2-fluorophenyl)-3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanamide
CID 45215845
8-[(4-Fluorophenyl)methyl]-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 118746872
5-(6-Bromopyridin-3-yl)pyrrolidin-2-one
CID 177798824
N-[(3-bromophenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 20973203
2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 100699557
5-Bromo-N-[(3-fluorophenyl)methyl]-2-pyridineacetamide
CID 66719143
N-(4-Amino-6-bromopyridin-3-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 90176737
9-[5-Bromo-4-(4-fluorophenyl)-2-pyridinyl]-1,9-diazaspiro[5.5]undecan-2-one
CID 118888503
(2S,4R,5S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-1,4,5-trimethylpyrrolidine-2-carboxamide
CID 139563739

Frequently Asked Questions

What is the IUPAC name of 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one (CID 166066362) is 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(Cc3ccnc(Br)c3F)CC2)N1.
What is the InChIKey of 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is DARVHBCJOBZECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O/c16-14-13(17)11(3-7-18-14)10-20-8-5-15(6-9-20)4-1-2-12(21)19-15/h3,7H,1-2,4-6,8-10H2,(H,19,21).
What are the key properties of 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one?
9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 356.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166066362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).