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

C19H14FN3O2 — CID 123767684

IUPAC(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\Cc2cccc(F)c2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C19H14FN3O2/c20-14-4-1-3-12(7-14)10-22-18-9-16(24)17(25-18)8-13-11-23-19-15(13)5-2-6-21-19/h1-8,11H,9-10H2,(H,21,23)/b17-8-,22-18+
InChIKeyOZTZLNYVAMTMSJ-XXHHNKJGSA-N
MW335.34 g/mol
LogP3.63
Rot. Bonds3

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

(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 123767684) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID123767684
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\Cc2cccc(F)c2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C19H14FN3O2/c20-14-4-1-3-12(7-14)10-22-18-9-16(24)17(25-18)8-13-11-23-19-15(13)5-2-6-21-19/h1-8,11H,9-10H2,(H,21,23)/b17-8-,22-18+
InChIKeyOZTZLNYVAMTMSJ-XXHHNKJGSA-N
XLogP3.63
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.63
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-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 123767684) is (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is O=C1C/C(=N\Cc2cccc(F)c2)O/C1=C\c1c[nH]c2ncccc12.
What is the InChIKey of (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is OZTZLNYVAMTMSJ-XXHHNKJGSA-N. The full InChI is InChI=1S/C19H14FN3O2/c20-14-4-1-3-12(7-14)10-22-18-9-16(24)17(25-18)8-13-11-23-19-15(13)5-2-6-21-19/h1-8,11H,9-10H2,(H,21,23)/b17-8-,22-18+.
What are the key properties of (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 335.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 123767684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).