2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C20H27FN4O — CID 131647798

IUPAC2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESFc1cccc(CN2CCCC3(COCCN(Cc4ccn[nH]4)C3)C2)c1
InChIInChI=1S/C20H27FN4O/c21-18-4-1-3-17(11-18)12-24-8-2-6-20(14-24)15-25(9-10-26-16-20)13-19-5-7-22-23-19/h1,3-5,7,11H,2,6,8-10,12-16H2,(H,22,23)
InChIKeyHLAJRFKXRRVXEE-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.66
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 131647798) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID131647798
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESFc1cccc(CN2CCCC3(COCCN(Cc4ccn[nH]4)C3)C2)c1
InChIInChI=1S/C20H27FN4O/c21-18-4-1-3-17(11-18)12-24-8-2-6-20(14-24)15-25(9-10-26-16-20)13-19-5-7-22-23-19/h1,3-5,7,11H,2,6,8-10,12-16H2,(H,22,23)
InChIKeyHLAJRFKXRRVXEE-UHFFFAOYSA-N
XLogP2.66
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-benzyl-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494863
2-benzyl-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131644251
2-(1H-indol-3-yl)-1-[(6S)-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]ethanone
CID 97397977
(6R)-11-ethyl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372880
(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
CID 97210012
10-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681594
2-[(4-fluorophenyl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131651615
(6R)-11-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494971
10-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681265
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H-pyrazole
CID 131101674
[(6S)-11-(3-fluorophenyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1H-pyrazol-5-yl)methanone
CID 97494647
(6R)-11-(3-fluoro-2-pyridinyl)-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494732

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 131647798) is 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is Fc1cccc(CN2CCCC3(COCCN(Cc4ccn[nH]4)C3)C2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is HLAJRFKXRRVXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c21-18-4-1-3-17(11-18)12-24-8-2-6-20(14-24)15-25(9-10-26-16-20)13-19-5-7-22-23-19/h1,3-5,7,11H,2,6,8-10,12-16H2,(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 358.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 131647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).