3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C19H21FN2O3 — CID 23073334

IUPAC3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCON(Cc1cccc(F)c1)C1CCNC1=O.c1cc2ccc1o2
InChIInChI=1S/C13H17FN2O2.C6H4O/c1-2-18-16(12-6-7-15-13(12)17)9-10-4-3-5-11(14)8-10;1-2-6-4-3-5(1)7-6/h3-5,8,12H,2,6-7,9H2,1H3,(H,15,17);1-4H
InChIKeyHAOOLTNFJVRVJR-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.34
Rot. Bonds5

About 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 23073334) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID23073334
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCON(Cc1cccc(F)c1)C1CCNC1=O.c1cc2ccc1o2
InChIInChI=1S/C13H17FN2O2.C6H4O/c1-2-18-16(12-6-7-15-13(12)17)9-10-4-3-5-11(14)8-10;1-2-6-4-3-5(1)7-6/h3-5,8,12H,2,6-7,9H2,1H3,(H,15,17);1-4H
InChIKeyHAOOLTNFJVRVJR-UHFFFAOYSA-N
XLogP3.34
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethylphenyl)methyl-ethoxyamino]pyrrolidin-2-one
CID 23073320
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
N-[(3-fluorophenyl)methyl]-2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 94348968
3-[[4-[(3-fluorophenyl)methylamino]phenyl]methylamino]pyrrolidin-2-one
CID 54212623
1-[2-[(3-fluorophenyl)methyl-methylamino]acetyl]imidazolidin-2-one
CID 8909124
3-[(3,5-dimethylphenyl)methyl-(4-phenylpentoxy)amino]pyrrolidin-2-one
CID 23073333
3-[N-(3-aminopropyl)-3-fluoroanilino]azepan-2-one
CID 43319071
3-[2-(3-fluorophenyl)ethylamino]azepan-2-one
CID 43420602
3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 55153048
1-[2-[(3-fluorophenyl)methylamino]ethyl]imidazolidin-2-one
CID 28970678
N-(cyclopentylmethyl)-N'-[(3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62573436
3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 26402336

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 23073334) is 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCON(Cc1cccc(F)c1)C1CCNC1=O.c1cc2ccc1o2.
What is the InChIKey of 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is HAOOLTNFJVRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2.C6H4O/c1-2-18-16(12-6-7-15-13(12)17)9-10-4-3-5-11(14)8-10;1-2-6-4-3-5(1)7-6/h3-5,8,12H,2,6-7,9H2,1H3,(H,15,17);1-4H.
What are the key properties of 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 344.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy-[(3-fluorophenyl)methyl]amino]pyrrolidin-2-one;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 23073334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).