[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate

C21H29BrF2N2O2 — CID 175503545

IUPAC[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(CN(c3cc(F)c(Br)cc3F)C1)N2
InChIInChI=1S/C21H29BrF2N2O2/c1-2-3-4-5-6-7-8-20(27)28-21-10-9-15(25-21)13-26(14-21)19-12-17(23)16(22)11-18(19)24/h11-12,15,25H,2-10,13-14H2,1H3
InChIKeyLKZVGUYYKQJHJE-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.29
Rot. Bonds9

About [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate

[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate (PubChem CID 175503545) has the molecular formula C21H29BrF2N2O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate.

Molecular Properties

Compound Name[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
PubChem CID175503545
Molecular FormulaC21H29BrF2N2O2
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(CN(c3cc(F)c(Br)cc3F)C1)N2
InChIInChI=1S/C21H29BrF2N2O2/c1-2-3-4-5-6-7-8-20(27)28-21-10-9-15(25-21)13-26(14-21)19-12-17(23)16(22)11-18(19)24/h11-12,15,25H,2-10,13-14H2,1H3
InChIKeyLKZVGUYYKQJHJE-UHFFFAOYSA-N
XLogP5.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The IUPAC name of [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate (CID 175503545) is [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate.
What is the SMILES notation for [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The canonical SMILES for [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate is CCCCCCCCC(=O)OC12CCC(CN(c3cc(F)c(Br)cc3F)C1)N2.
What is the InChIKey of [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The InChIKey is LKZVGUYYKQJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrF2N2O2/c1-2-3-4-5-6-7-8-20(27)28-21-10-9-15(25-21)13-26(14-21)19-12-17(23)16(22)11-18(19)24/h11-12,15,25H,2-10,13-14H2,1H3.
What are the key properties of [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate has a molecular weight of 459.38 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate is sourced from PubChem (CID 175503545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).