(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one

C14H23FN2O — CID 141382970

IUPAC(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CC[C@@H](F)C1)N1CCCCCC1
InChIInChI=1S/C14H23FN2O/c15-13-7-11-16(12-13)8-5-6-14(18)17-9-3-1-2-4-10-17/h5-6,13H,1-4,7-12H2/b6-5+/t13-/m1/s1
InChIKeyOEBUMYYRICHNTP-URWSZGRFSA-N
MW254.35 g/mol
LogP1.99
Rot. Bonds3

About (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one

(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one (PubChem CID 141382970) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
PubChem CID141382970
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CC[C@@H](F)C1)N1CCCCCC1
InChIInChI=1S/C14H23FN2O/c15-13-7-11-16(12-13)8-5-6-14(18)17-9-3-1-2-4-10-17/h5-6,13H,1-4,7-12H2/b6-5+/t13-/m1/s1
InChIKeyOEBUMYYRICHNTP-URWSZGRFSA-N
XLogP1.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-(azepan-1-yl)but-2-en-1-one
CID 5805877
(E)-1-(azepan-1-yl)-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
CID 141382937
(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
CID 141382954
1-(Azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
CID 141382957
(E)-1-(azepan-1-yl)-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
CID 141382987
(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one
CID 131234075
(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
CID 177024160
1-(Azepan-1-yl)but-2-en-1-one
CID 3368512
1-[3-(Azepan-1-yl)propyl]pyrrole-2,5-dione
CID 67228821
(E)-4-(dimethylamino)-1-[(2R)-2-ethylpyrrolidin-1-yl]but-2-en-1-one
CID 68658471
(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one
CID 68658510
(E)-1-(azepan-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 130283738

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one (CID 141382970) is (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CC[C@@H](F)C1)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is OEBUMYYRICHNTP-URWSZGRFSA-N. The full InChI is InChI=1S/C14H23FN2O/c15-13-7-11-16(12-13)8-5-6-14(18)17-9-3-1-2-4-10-17/h5-6,13H,1-4,7-12H2/b6-5+/t13-/m1/s1.
What are the key properties of (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?
(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 254.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 141382970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).