6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one

C30H31N3O3S — CID 155052557

About 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one

6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one (PubChem CID 155052557) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
• PubChem CID: 155052557
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccncc3C)cc2)c(O)c1N1CCCOc2ccccc21
• InChI: InChI=1S/C30H31N3O3S/c1-3-4-8-24-27(33-17-7-18-36-26-10-6-5-9-25(26)33)28(34)29(30(35)32-24)37-22-13-11-21(12-14-22)23-15-16-31-19-20(23)2/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H2,32,34,35)
• InChIKey: QKRJZFOBXFUPJL-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?

The IUPAC name of 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one (CID 155052557) is 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccncc3C)cc2)c(O)c1N1CCCOc2ccccc21.

What is the InChIKey of 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?

The InChIKey is QKRJZFOBXFUPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-3-4-8-24-27(33-17-7-18-36-26-10-6-5-9-25(26)33)28(34)29(30(35)32-24)37-22-13-11-21(12-14-22)23-15-16-31-19-20(23)2/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H2,32,34,35).

What are the key properties of 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?

6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one has a molecular weight of 513.66 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 155052557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).