4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one

C16H11N3O2 — CID 142655644

IUPAC4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one
SMILESO=C1NOc2ccccc2C1=Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H11N3O2/c20-16-13(12-4-1-2-6-14(12)21-19-16)8-10-9-18-15-11(10)5-3-7-17-15/h1-9H,(H,17,18)(H,19,20)
InChIKeyGNJAHVXSHKCBBO-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.53
Rot. Bonds1

About 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one

4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one (PubChem CID 142655644) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one
PubChem CID142655644
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one
SMILESO=C1NOc2ccccc2C1=Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H11N3O2/c20-16-13(12-4-1-2-6-14(12)21-19-16)8-10-9-18-15-11(10)5-3-7-17-15/h1-9H,(H,17,18)(H,19,20)
InChIKeyGNJAHVXSHKCBBO-UHFFFAOYSA-N
XLogP2.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one 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-oxo-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indole-5-carboxamide
CID 70128127
(3E)-2-oxo-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indole-5-carboxamide
CID 70128125
3-fluoro-1H-pyrrolo[2,3-b]pyridine
CID 20784528
(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one
CID 70126009
(5Z)-3-methyl-2-propan-2-ylidene-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one
CID 123774125
(2Z)-5-cyclopropylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123382085
3-[(5-hydroxy-1H-indol-3-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 54039773
3-(quinolin-4-ylmethylidene)-1H-pyrrolo[2,3-b]pyridin-2-one
CID 54396445
1H-pyrrolo[2,3-b]pyridin-3-yl formate
CID 57163255
3-[(E)-2-pyridin-3-ylethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 53392945
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
3-[(Z)-(2,3-dimethyl-4H-imidazol-5-ylidene)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 141200880

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one?
The IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one (CID 142655644) is 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one.
What is the SMILES notation for 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one?
The canonical SMILES for 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one is O=C1NOc2ccccc2C1=Cc1c[nH]c2ncccc12.
What is the InChIKey of 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one?
The InChIKey is GNJAHVXSHKCBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c20-16-13(12-4-1-2-6-14(12)21-19-16)8-10-9-18-15-11(10)5-3-7-17-15/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one?
4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one has a molecular weight of 277.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one is sourced from PubChem (CID 142655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).