3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one

C34H28N4O4S — CID 158744576

About 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one

3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one (PubChem CID 158744576) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one
• PubChem CID: 158744576
• Molecular Formula: C34H28N4O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one
• SMILES: O=C(Cc1ccc[nH]c1=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2
• InChI: InChI=1S/C34H28N4O4S/c39-28(19-23-8-6-15-35-33(23)40)30-20-22-14-16-38(27-11-3-2-9-25(27)32(22)43-30)34(41)26-10-5-13-31(36-26)37-17-18-42-29-12-4-1-7-24(29)21-37/h1-13,15,20H,14,16-19,21H2,(H,35,40)
• InChIKey: IMSJUBYIYGJHOM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one?

The IUPAC name of 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one (CID 158744576) is 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one is O=C(Cc1ccc[nH]c1=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)CC2.

What is the InChIKey of 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one?

The InChIKey is IMSJUBYIYGJHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4S/c39-28(19-23-8-6-15-35-33(23)40)30-20-22-14-16-38(27-11-3-2-9-25(27)32(22)43-30)34(41)26-10-5-13-31(36-26)37-17-18-42-29-12-4-1-7-24(29)21-37/h1-13,15,20H,14,16-19,21H2,(H,35,40).

What are the key properties of 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one?

3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one has a molecular weight of 588.69 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one is sourced from PubChem (CID 158744576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).