(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

C18H12FN3O2 — CID 123265614

IUPAC(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\c2ccc(F)cc2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C18H12FN3O2/c19-12-3-5-13(6-4-12)22-17-9-15(23)16(24-17)8-11-10-21-18-14(11)2-1-7-20-18/h1-8,10H,9H2,(H,20,21)/b16-8-,22-17+
InChIKeyFPYBVLGTVUEZNY-FLHQNFGZSA-N
MW321.31 g/mol
LogP3.76
Rot. Bonds2

About (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 123265614) has the molecular formula C18H12FN3O2 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID123265614
Molecular FormulaC18H12FN3O2
Molecular Weight321.31 g/mol
Exact Mass321.09
IUPAC Name(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\c2ccc(F)cc2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C18H12FN3O2/c19-12-3-5-13(6-4-12)22-17-9-15(23)16(24-17)8-11-10-21-18-14(11)2-1-7-20-18/h1-8,10H,9H2,(H,20,21)/b16-8-,22-17+
InChIKeyFPYBVLGTVUEZNY-FLHQNFGZSA-N
XLogP3.76
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 123265614) is (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is O=C1C/C(=N\c2ccc(F)cc2)O/C1=C\c1c[nH]c2ncccc12.
What is the InChIKey of (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is FPYBVLGTVUEZNY-FLHQNFGZSA-N. The full InChI is InChI=1S/C18H12FN3O2/c19-12-3-5-13(6-4-12)22-17-9-15(23)16(24-17)8-11-10-21-18-14(11)2-1-7-20-18/h1-8,10H,9H2,(H,20,21)/b16-8-,22-17+.
What are the key properties of (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 321.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 123265614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).