3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone

C20H29FN4O — CID 119637053

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
SMILESCCN1CCN(c2ccc(C(=O)N3CCC4CCC(C3)N4)cc2F)CC1
InChIInChI=1S/C20H29FN4O/c1-2-23-9-11-24(12-10-23)19-6-3-15(13-18(19)21)20(26)25-8-7-16-4-5-17(14-25)22-16/h3,6,13,16-17,22H,2,4-5,7-12,14H2,1H3
InChIKeyKVSPEDZDIMNDTR-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.93
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone (PubChem CID 119637053) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
PubChem CID119637053
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
SMILESCCN1CCN(c2ccc(C(=O)N3CCC4CCC(C3)N4)cc2F)CC1
InChIInChI=1S/C20H29FN4O/c1-2-23-9-11-24(12-10-23)19-6-3-15(13-18(19)21)20(26)25-8-7-16-4-5-17(14-25)22-16/h3,6,13,16-17,22H,2,4-5,7-12,14H2,1H3
InChIKeyKVSPEDZDIMNDTR-UHFFFAOYSA-N
XLogP1.93
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone with MolForge

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Related Compounds

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone;dihydrochloride
CID 119623424
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide;dihydrochloride
CID 119442759
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
(5-amino-1,3-dihydropyrazol-2-yl)-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 154775981
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119636598
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119512122

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone (CID 119637053) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone is CCN1CCN(c2ccc(C(=O)N3CCC4CCC(C3)N4)cc2F)CC1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone?
The InChIKey is KVSPEDZDIMNDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-2-23-9-11-24(12-10-23)19-6-3-15(13-18(19)21)20(26)25-8-7-16-4-5-17(14-25)22-16/h3,6,13,16-17,22H,2,4-5,7-12,14H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone has a molecular weight of 360.48 g/mol, XLogP of 1.93, 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-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone is sourced from PubChem (CID 119637053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).