5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one

C17H25FN2O2 — CID 110201508

IUPAC5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(Cc2cccc(F)c2)CCCC(CO)CCN1
InChIInChI=1S/C17H25FN2O2/c18-16-5-1-3-15(11-16)12-20-9-2-4-14(13-21)6-8-19-17(22)7-10-20/h1,3,5,11,14,21H,2,4,6-10,12-13H2,(H,19,22)
InChIKeyJUNIHOXWCDIOOF-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.93
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one

5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201508) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
PubChem CID110201508
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(Cc2cccc(F)c2)CCCC(CO)CCN1
InChIInChI=1S/C17H25FN2O2/c18-16-5-1-3-15(11-16)12-20-9-2-4-14(13-21)6-8-19-17(22)7-10-20/h1,3,5,11,14,21H,2,4,6-10,12-13H2,(H,19,22)
InChIKeyJUNIHOXWCDIOOF-UHFFFAOYSA-N
XLogP1.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201510
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 24904616
1-[(3-fluorophenyl)methyl]-N-(2-piperazin-1-ylethyl)piperidine-3-carboxamide
CID 119448544
1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
CID 119418013
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
5-(hydroxymethyl)azepan-2-one
CID 75481334
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one (CID 110201508) is 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one is O=C1CCN(Cc2cccc(F)c2)CCCC(CO)CCN1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is JUNIHOXWCDIOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c18-16-5-1-3-15(11-16)12-20-9-2-4-14(13-21)6-8-19-17(22)7-10-20/h1,3,5,11,14,21H,2,4,6-10,12-13H2,(H,19,22).
What are the key properties of 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 308.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).