1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione

C17H23FN2O2 — CID 166651230

IUPAC1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione
SMILESCCC1CC(=O)CCC(=O)N(Cc2cccc(F)c2)N1CC
InChIInChI=1S/C17H23FN2O2/c1-3-15-11-16(21)8-9-17(22)20(19(15)4-2)12-13-6-5-7-14(18)10-13/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3
InChIKeyWGTPCHAYRRDWSP-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.92
Rot. Bonds4

About 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione

1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione (PubChem CID 166651230) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione.

Molecular Properties

Compound Name1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione
PubChem CID166651230
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione
SMILESCCC1CC(=O)CCC(=O)N(Cc2cccc(F)c2)N1CC
InChIInChI=1S/C17H23FN2O2/c1-3-15-11-16(21)8-9-17(22)20(19(15)4-2)12-13-6-5-7-14(18)10-13/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3
InChIKeyWGTPCHAYRRDWSP-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 25011646
3-ethyl-1-[(3-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
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1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
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(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione
CID 118624236
(3S)-1-ethyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 98108371
2-ethyl-1-[(3-fluorophenyl)methyl]piperazine
CID 63602697
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
2-ethyl-1-[(3-fluorophenyl)methyl]-5,5-dimethylpiperazine
CID 64837932
1-[(3-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79398659
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232

Frequently Asked Questions

What is the IUPAC name of 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione?
The IUPAC name of 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione (CID 166651230) is 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione.
What is the SMILES notation for 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione?
The canonical SMILES for 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione is CCC1CC(=O)CCC(=O)N(Cc2cccc(F)c2)N1CC.
What is the InChIKey of 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione?
The InChIKey is WGTPCHAYRRDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-3-15-11-16(21)8-9-17(22)20(19(15)4-2)12-13-6-5-7-14(18)10-13/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione?
1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione has a molecular weight of 306.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diethyl-2-[(3-fluorophenyl)methyl]diazocane-3,6-dione is sourced from PubChem (CID 166651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).