7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane

C23H35ClFNO2 — CID 176563871

IUPAC7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane
SMILESCCCCOC(OCCCC)C1CC2(CCN(c3cc(Cl)ccc3F)CC2)C1
InChIInChI=1S/C23H35ClFNO2/c1-3-5-13-27-22(28-14-6-4-2)18-16-23(17-18)9-11-26(12-10-23)21-15-19(24)7-8-20(21)25/h7-8,15,18,22H,3-6,9-14,16-17H2,1-2H3
InChIKeyCFABJYJDFONYBD-UHFFFAOYSA-N
MW411.99 g/mol
LogP6.44
Rot. Bonds10

About 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane

7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane (PubChem CID 176563871) has the molecular formula C23H35ClFNO2 and a molecular weight of 411.99 g/mol. Its IUPAC name is 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane
PubChem CID176563871
Molecular FormulaC23H35ClFNO2
Molecular Weight411.99 g/mol
Exact Mass411.23
IUPAC Name7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane
SMILESCCCCOC(OCCCC)C1CC2(CCN(c3cc(Cl)ccc3F)CC2)C1
InChIInChI=1S/C23H35ClFNO2/c1-3-5-13-27-22(28-14-6-4-2)18-16-23(17-18)9-11-26(12-10-23)21-15-19(24)7-8-20(21)25/h7-8,15,18,22H,3-6,9-14,16-17H2,1-2H3
InChIKeyCFABJYJDFONYBD-UHFFFAOYSA-N
XLogP6.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane
CID 176563550
(3E)-4-chloro-2-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-diene-1,1,4-triamine
CID 176563656
2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol
CID 176563367
4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine
CID 175916401
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate
CID 164517696
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
[1-(5-chloro-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]methanol
CID 176563657
[4-chloro-2-(4-propylpiperidin-1-yl)phenyl]methanamine
CID 63081802

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane (CID 176563871) is 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane is CCCCOC(OCCCC)C1CC2(CCN(c3cc(Cl)ccc3F)CC2)C1.
What is the InChIKey of 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane?
The InChIKey is CFABJYJDFONYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClFNO2/c1-3-5-13-27-22(28-14-6-4-2)18-16-23(17-18)9-11-26(12-10-23)21-15-19(24)7-8-20(21)25/h7-8,15,18,22H,3-6,9-14,16-17H2,1-2H3.
What are the key properties of 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane?
7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane has a molecular weight of 411.99 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 176563871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).