(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile

C20H20FN5O6 — CID 141308508

IUPAC(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile
SMILESN#C[C@]12OC(=O)C(=O)OC1CCN2C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H20FN5O6/c21-13-2-1-3-14(10-13)25-9-8-24(19(25)30)7-5-23-11-16(27)26-6-4-15-20(26,12-22)32-18(29)17(28)31-15/h1-3,10,15,23H,4-9,11H2/t15?,20-/m0/s1
InChIKeyIGKDPTKEOGBTLN-MBABXSBOSA-N
MW445.41 g/mol
LogP-0.42
Rot. Bonds6

About (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile

(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile (PubChem CID 141308508) has the molecular formula C20H20FN5O6 and a molecular weight of 445.41 g/mol. Its IUPAC name is (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile.

Molecular Properties

Compound Name(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile
PubChem CID141308508
Molecular FormulaC20H20FN5O6
Molecular Weight445.41 g/mol
Exact Mass445.14
IUPAC Name(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile
SMILESN#C[C@]12OC(=O)C(=O)OC1CCN2C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H20FN5O6/c21-13-2-1-3-14(10-13)25-9-8-24(19(25)30)7-5-23-11-16(27)26-6-4-15-20(26,12-22)32-18(29)17(28)31-15/h1-3,10,15,23H,4-9,11H2/t15?,20-/m0/s1
InChIKeyIGKDPTKEOGBTLN-MBABXSBOSA-N
XLogP-0.42
TPSA132.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]acetaldehyde
CID 84788522
3-(3-fluorophenyl)-2-oxoimidazolidine-1-carbohydrazide
CID 143768763
(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44606354
3-(3-fluorophenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010511
N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 110327642
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
1-(3-fluorophenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
CID 167998872
N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 95980409
3-(3-fluorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 77164925
N-[3-[1-(3-fluorophenyl)-2-oxopiperidin-3-yl]sulfanylpropyl]acetamide
CID 71931032
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119884178
N-[3-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]sulfanylpropyl]acetamide
CID 97099277

Frequently Asked Questions

What is the IUPAC name of (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile?
The IUPAC name of (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile (CID 141308508) is (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile.
What is the SMILES notation for (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile?
The canonical SMILES for (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile is N#C[C@]12OC(=O)C(=O)OC1CCN2C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O.
What is the InChIKey of (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile?
The InChIKey is IGKDPTKEOGBTLN-MBABXSBOSA-N. The full InChI is InChI=1S/C20H20FN5O6/c21-13-2-1-3-14(10-13)25-9-8-24(19(25)30)7-5-23-11-16(27)26-6-4-15-20(26,12-22)32-18(29)17(28)31-15/h1-3,10,15,23H,4-9,11H2/t15?,20-/m0/s1.
What are the key properties of (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile?
(4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile has a molecular weight of 445.41 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-5-[2-[2-[3-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]-2,3-dioxo-7,7a-dihydro-6H-[1,4]dioxino[2,3-b]pyrrole-4a-carbonitrile is sourced from PubChem (CID 141308508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).