3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone

C16H21FN2O3 — CID 119635399

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
SMILESCOc1cc(F)c(C(=O)N2CCC3CCC(C2)N3)cc1OC
InChIInChI=1S/C16H21FN2O3/c1-21-14-7-12(13(17)8-15(14)22-2)16(20)19-6-5-10-3-4-11(9-19)18-10/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyVXTBIDJPRCRSSC-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.81
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone (PubChem CID 119635399) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
PubChem CID119635399
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone
SMILESCOc1cc(F)c(C(=O)N2CCC3CCC(C2)N3)cc1OC
InChIInChI=1S/C16H21FN2O3/c1-21-14-7-12(13(17)8-15(14)22-2)16(20)19-6-5-10-3-4-11(9-19)18-10/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyVXTBIDJPRCRSSC-UHFFFAOYSA-N
XLogP1.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
(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-fluoro-6-methoxyphenyl)methanone
CID 81483168
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
[4-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119517185
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119622033
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone (CID 119635399) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone is COc1cc(F)c(C(=O)N2CCC3CCC(C2)N3)cc1OC.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone?
The InChIKey is VXTBIDJPRCRSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-21-14-7-12(13(17)8-15(14)22-2)16(20)19-6-5-10-3-4-11(9-19)18-10/h7-8,10-11,18H,3-6,9H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone has a molecular weight of 308.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-4,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 119635399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).