3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

C26H30N4O3 — CID 126466677

About 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 126466677) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 126466677
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: O=C1CCC(CCC(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)=NN1
• InChI: InChI=1S/C26H30N4O3/c31-25-9-6-23(27-28-25)7-10-26(32)30-13-14-33-24-8-5-19(15-22(24)18-30)16-29-12-11-20-3-1-2-4-21(20)17-29/h1-5,8,15H,6-7,9-14,16-18H2,(H,28,31)
• InChIKey: GMFIPCWMIKDDCV-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (CID 126466677) is 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(CCC(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)=NN1.

What is the InChIKey of 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is GMFIPCWMIKDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25-9-6-23(27-28-25)7-10-26(32)30-13-14-33-24-8-5-19(15-22(24)18-30)16-29-12-11-20-3-1-2-4-21(20)17-29/h1-5,8,15H,6-7,9-14,16-18H2,(H,28,31).

What are the key properties of 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 446.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 126466677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).