8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane

C26H42FN3O2 — CID 176563550

IUPAC8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCOC(OCCCC)C1CCN(c2ccc(F)c(N3C4CCC3CNC4)c2)CC1
InChIInChI=1S/C26H42FN3O2/c1-3-5-15-31-26(32-16-6-4-2)20-11-13-29(14-12-20)21-9-10-24(27)25(17-21)30-22-7-8-23(30)19-28-18-22/h9-10,17,20,22-23,26,28H,3-8,11-16,18-19H2,1-2H3
InChIKeySGVQVMMCDPCMHT-UHFFFAOYSA-N
MW447.64 g/mol
LogP4.94
Rot. Bonds11

About 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane

8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 176563550) has the molecular formula C26H42FN3O2 and a molecular weight of 447.64 g/mol. Its IUPAC name is 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID176563550
Molecular FormulaC26H42FN3O2
Molecular Weight447.64 g/mol
Exact Mass447.33
IUPAC Name8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCOC(OCCCC)C1CCN(c2ccc(F)c(N3C4CCC3CNC4)c2)CC1
InChIInChI=1S/C26H42FN3O2/c1-3-5-15-31-26(32-16-6-4-2)20-11-13-29(14-12-20)21-9-10-24(27)25(17-21)30-22-7-8-23(30)19-28-18-22/h9-10,17,20,22-23,26,28H,3-8,11-16,18-19H2,1-2H3
InChIKeySGVQVMMCDPCMHT-UHFFFAOYSA-N
XLogP4.94
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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
7-(5-chloro-2-fluorophenyl)-2-(dibutoxymethyl)-7-azaspiro[3.5]nonane
CID 176563871
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
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
2,6-dibutoxy-3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]pyridine
CID 171598824
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111693487
1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
tert-butyl N-[4-[8-[4-cyano-3-[4-(dibutoxymethyl)piperidin-1-yl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176563212
1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-ol
CID 90151780
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane (CID 176563550) is 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane is CCCCOC(OCCCC)C1CCN(c2ccc(F)c(N3C4CCC3CNC4)c2)CC1.
What is the InChIKey of 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SGVQVMMCDPCMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN3O2/c1-3-5-15-31-26(32-16-6-4-2)20-11-13-29(14-12-20)21-9-10-24(27)25(17-21)30-22-7-8-23(30)19-28-18-22/h9-10,17,20,22-23,26,28H,3-8,11-16,18-19H2,1-2H3.
What are the key properties of 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane?
8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 447.64 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-(dibutoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 176563550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).