9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C23H29BrFN3O — CID 142313440

IUPAC9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ccnc(N2CCOC3(CCN(Cc4cc(F)cc(CCBr)c4)CC3)C2)c1
InChIInChI=1S/C23H29BrFN3O/c1-18-3-7-26-22(12-18)28-10-11-29-23(17-28)4-8-27(9-5-23)16-20-13-19(2-6-24)14-21(25)15-20/h3,7,12-15H,2,4-6,8-11,16-17H2,1H3
InChIKeyMUWMCIGZNBQDCZ-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.34
Rot. Bonds5

About 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 142313440) has the molecular formula C23H29BrFN3O and a molecular weight of 462.41 g/mol. Its IUPAC name is 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID142313440
Molecular FormulaC23H29BrFN3O
Molecular Weight462.41 g/mol
Exact Mass461.15
IUPAC Name9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ccnc(N2CCOC3(CCN(Cc4cc(F)cc(CCBr)c4)CC3)C2)c1
InChIInChI=1S/C23H29BrFN3O/c1-18-3-7-26-22(12-18)28-10-11-29-23(17-28)4-8-27(9-5-23)16-20-13-19(2-6-24)14-21(25)15-20/h3,7,12-15H,2,4-6,8-11,16-17H2,1H3
InChIKeyMUWMCIGZNBQDCZ-UHFFFAOYSA-N
XLogP4.34
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 142313440) is 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1ccnc(N2CCOC3(CCN(Cc4cc(F)cc(CCBr)c4)CC3)C2)c1.
What is the InChIKey of 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is MUWMCIGZNBQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN3O/c1-18-3-7-26-22(12-18)28-10-11-29-23(17-28)4-8-27(9-5-23)16-20-13-19(2-6-24)14-21(25)15-20/h3,7,12-15H,2,4-6,8-11,16-17H2,1H3.
What are the key properties of 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 462.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(2-bromoethyl)-5-fluorophenyl]methyl]-4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).