1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C17H28FN3O2 — CID 72793665

IUPAC1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCCCCC1
InChIInChI=1S/C17H28FN3O2/c18-14-7-11-21(12-14)17(23)15-6-5-10-20(15)13-16(22)19-8-3-1-2-4-9-19/h14-15H,1-13H2
InChIKeyQYLOQIVKCMQVOP-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.42
Rot. Bonds3

About 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 72793665) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID72793665
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCCCCC1
InChIInChI=1S/C17H28FN3O2/c18-14-7-11-21(12-14)17(23)15-6-5-10-20(15)13-16(22)19-8-3-1-2-4-9-19/h14-15H,1-13H2
InChIKeyQYLOQIVKCMQVOP-UHFFFAOYSA-N
XLogP1.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 72793665) is 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QYLOQIVKCMQVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c18-14-7-11-21(12-14)17(23)15-6-5-10-20(15)13-16(22)19-8-3-1-2-4-9-19/h14-15H,1-13H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 325.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72793665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).