2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide

C15H10BrFN2O3 — CID 167709394

IUPAC2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide
SMILESO=C1c2nc(Br)ccc2CN1Cc1cccc(F)c1.O=C=O
InChIInChI=1S/C14H10BrFN2O.CO2/c15-12-5-4-10-8-18(14(19)13(10)17-12)7-9-2-1-3-11(16)6-9;2-1-3/h1-6H,7-8H2;
InChIKeyZOXUMBOVKDYQBC-UHFFFAOYSA-N
MW365.16 g/mol
LogP2.56
Rot. Bonds2

About 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide

2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide (PubChem CID 167709394) has the molecular formula C15H10BrFN2O3 and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide.

Molecular Properties

Compound Name2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide
PubChem CID167709394
Molecular FormulaC15H10BrFN2O3
Molecular Weight365.16 g/mol
Exact Mass363.99
IUPAC Name2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide
SMILESO=C1c2nc(Br)ccc2CN1Cc1cccc(F)c1.O=C=O
InChIInChI=1S/C14H10BrFN2O.CO2/c15-12-5-4-10-8-18(14(19)13(10)17-12)7-9-2-1-3-11(16)6-9;2-1-3/h1-6H,7-8H2;
InChIKeyZOXUMBOVKDYQBC-UHFFFAOYSA-N
XLogP2.56
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide?
The IUPAC name of 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide (CID 167709394) is 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide.
What is the SMILES notation for 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide?
The canonical SMILES for 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide is O=C1c2nc(Br)ccc2CN1Cc1cccc(F)c1.O=C=O.
What is the InChIKey of 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide?
The InChIKey is ZOXUMBOVKDYQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O.CO2/c15-12-5-4-10-8-18(14(19)13(10)17-12)7-9-2-1-3-11(16)6-9;2-1-3/h1-6H,7-8H2;.
What are the key properties of 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide?
2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide has a molecular weight of 365.16 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;carbon dioxide is sourced from PubChem (CID 167709394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).