(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one

C21H24F2N4O4 — CID 154994228

IUPAC(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one
SMILESCCOCC[C@@H]1Cc2cc(N3CCOc4cc(C(=O)N5CC(F)(F)C5)[nH]c43)[nH]c2C1=O
InChIInChI=1S/C21H24F2N4O4/c1-2-30-5-3-12-7-13-8-16(25-17(13)18(12)28)27-4-6-31-15-9-14(24-19(15)27)20(29)26-10-21(22,23)11-26/h8-9,12,24-25H,2-7,10-11H2,1H3/t12-/m1/s1
InChIKeyPYMYEFLQMKOBTP-GFCCVEGCSA-N
MW434.44 g/mol
LogP2.75
Rot. Bonds6

About (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one

(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one (PubChem CID 154994228) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one.

Molecular Properties

Compound Name(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one
PubChem CID154994228
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one
SMILESCCOCC[C@@H]1Cc2cc(N3CCOc4cc(C(=O)N5CC(F)(F)C5)[nH]c43)[nH]c2C1=O
InChIInChI=1S/C21H24F2N4O4/c1-2-30-5-3-12-7-13-8-16(25-17(13)18(12)28)27-4-6-31-15-9-14(24-19(15)27)20(29)26-10-21(22,23)11-26/h8-9,12,24-25H,2-7,10-11H2,1H3/t12-/m1/s1
InChIKeyPYMYEFLQMKOBTP-GFCCVEGCSA-N
XLogP2.75
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one?
The IUPAC name of (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one (CID 154994228) is (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one.
What is the SMILES notation for (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one?
The canonical SMILES for (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one is CCOCC[C@@H]1Cc2cc(N3CCOc4cc(C(=O)N5CC(F)(F)C5)[nH]c43)[nH]c2C1=O.
What is the InChIKey of (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one?
The InChIKey is PYMYEFLQMKOBTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-2-30-5-3-12-7-13-8-16(25-17(13)18(12)28)27-4-6-31-15-9-14(24-19(15)27)20(29)26-10-21(22,23)11-26/h8-9,12,24-25H,2-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one?
(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one has a molecular weight of 434.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one is sourced from PubChem (CID 154994228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).