2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one

C31H30BrFN6O5 — CID 162166048

IUPAC2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(O)c1cc(Br)ncc1F.O=C1c2cc(Cc3ccnnc3)ncc2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3.C6H3BrFNO2/c31-22(16-29-8-6-19-3-1-2-4-20(19)15-29)17-30-9-10-33-24-14-26-21(12-23(24)25(30)32)11-18-5-7-27-28-13-18;7-5-1-3(6(10)11)4(8)2-9-5/h1-5,7,12-14,22,31H,6,8-11,15-17H2;1-2H,(H,10,11)
InChIKeyZNDHXRWLTICGCO-UHFFFAOYSA-N
MW665.52 g/mol
LogP3.40
Rot. Bonds7

About 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one

2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 162166048) has the molecular formula C31H30BrFN6O5 and a molecular weight of 665.52 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID162166048
Molecular FormulaC31H30BrFN6O5
Molecular Weight665.52 g/mol
Exact Mass664.14
IUPAC Name2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(O)c1cc(Br)ncc1F.O=C1c2cc(Cc3ccnnc3)ncc2OCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N5O3.C6H3BrFNO2/c31-22(16-29-8-6-19-3-1-2-4-20(19)15-29)17-30-9-10-33-24-14-26-21(12-23(24)25(30)32)11-18-5-7-27-28-13-18;7-5-1-3(6(10)11)4(8)2-9-5/h1-5,7,12-14,22,31H,6,8-11,15-17H2;1-2H,(H,10,11)
InChIKeyZNDHXRWLTICGCO-UHFFFAOYSA-N
XLogP3.40
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-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 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one (CID 162166048) is 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one is O=C(O)c1cc(Br)ncc1F.O=C1c2cc(Cc3ccnnc3)ncc2OCCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is ZNDHXRWLTICGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C6H3BrFNO2/c31-22(16-29-8-6-19-3-1-2-4-20(19)15-29)17-30-9-10-33-24-14-26-21(12-23(24)25(30)32)11-18-5-7-27-28-13-18;7-5-1-3(6(10)11)4(8)2-9-5/h1-5,7,12-14,22,31H,6,8-11,15-17H2;1-2H,(H,10,11).
What are the key properties of 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 665.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine-4-carboxylic acid;4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 162166048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).