3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone

C14H16F2N2O — CID 81483822

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F2N2O/c15-9-1-4-13(16)12(7-9)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2
InChIKeySUFCWHSGBFRKDI-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.93
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone (PubChem CID 81483822) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
PubChem CID81483822
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F2N2O/c15-9-1-4-13(16)12(7-9)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2
InChIKeySUFCWHSGBFRKDI-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119635399
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119636794
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone (CID 81483822) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone is O=C(c1cc(F)ccc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone?
The InChIKey is SUFCWHSGBFRKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-9-1-4-13(16)12(7-9)14(19)18-6-5-10-2-3-11(8-18)17-10/h1,4,7,10-11,17H,2-3,5-6,8H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone has a molecular weight of 266.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 81483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).