1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C22H22FN3O5 — CID 55974428

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F
InChIInChI=1S/C22H22FN3O5/c23-17-4-2-1-3-16(17)22(29)25-8-7-24-21(28)14-11-20(27)26(13-14)15-5-6-18-19(12-15)31-10-9-30-18/h1-6,12,14H,7-11,13H2,(H,24,28)(H,25,29)
InChIKeyLRUACHRKYBDHPQ-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.50
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55974428) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55974428
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F
InChIInChI=1S/C22H22FN3O5/c23-17-4-2-1-3-16(17)22(29)25-8-7-24-21(28)14-11-20(27)26(13-14)15-5-6-18-19(12-15)31-10-9-30-18/h1-6,12,14H,7-11,13H2,(H,24,28)(H,25,29)
InChIKeyLRUACHRKYBDHPQ-UHFFFAOYSA-N
XLogP1.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
N-(2-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29134857
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30933533

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 55974428) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LRUACHRKYBDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c23-17-4-2-1-3-16(17)22(29)25-8-7-24-21(28)14-11-20(27)26(13-14)15-5-6-18-19(12-15)31-10-9-30-18/h1-6,12,14H,7-11,13H2,(H,24,28)(H,25,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55974428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).