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

C25H27N5O3 — CID 157077053

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 157077053) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

• Compound Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
• PubChem CID: 157077053
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
• SMILES: O=C1c2nc(Cc3ccnnc3)ccc2OCCN1CC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C25H27N5O3/c31-22(16-29-10-8-19-3-1-2-4-20(19)15-29)17-30-11-12-33-23-6-5-21(28-24(23)25(30)32)13-18-7-9-26-27-14-18/h1-7,9,14,22,31H,8,10-13,15-17H2
• InChIKey: ADCAEOLVIYEZAJ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?

The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (CID 157077053) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?

The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is O=C1c2nc(Cc3ccnnc3)ccc2OCCN1CC(O)CN1CCc2ccccc2C1.

What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?

The InChIKey is ADCAEOLVIYEZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-22(16-29-10-8-19-3-1-2-4-20(19)15-29)17-30-11-12-33-23-6-5-21(28-24(23)25(30)32)13-18-7-9-26-27-14-18/h1-7,9,14,22,31H,8,10-13,15-17H2.

What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 445.52 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylmethyl)-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 157077053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).