1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

C34H29Cl3F2N4O4S — CID 177239513

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 177239513) has the molecular formula C34H29Cl3F2N4O4S and a molecular weight of 734.05 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• PubChem CID: 177239513
• Molecular Formula: C34H29Cl3F2N4O4S
• Molecular Weight: 734.05 g/mol
• Exact Mass: 732.09
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• SMILES: COc1ccc(CN2CCCN(c3ccc4c(c3)CN(C(=O)c3c(Sc5c(Cl)cccc5Cl)cc(C(F)(F)Cl)[nH]c3=O)C4)C(=O)C2)cc1
• InChI: InChI=1S/C34H29Cl3F2N4O4S/c1-47-24-10-6-20(7-11-24)16-41-12-3-13-43(29(44)19-41)23-9-8-21-17-42(18-22(21)14-23)33(46)30-27(15-28(34(37,38)39)40-32(30)45)48-31-25(35)4-2-5-26(31)36/h2,4-11,14-15H,3,12-13,16-19H2,1H3,(H,40,45)
• InChIKey: ZILBMLLPSWHETK-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.05
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 177239513) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(CN2CCCN(c3ccc4c(c3)CN(C(=O)c3c(Sc5c(Cl)cccc5Cl)cc(C(F)(F)Cl)[nH]c3=O)C4)C(=O)C2)cc1.

What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

The InChIKey is ZILBMLLPSWHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl3F2N4O4S/c1-47-24-10-6-20(7-11-24)16-41-12-3-13-43(29(44)19-41)23-9-8-21-17-42(18-22(21)14-23)33(46)30-27(15-28(34(37,38)39)40-32(30)45)48-31-25(35)4-2-5-26(31)36/h2,4-11,14-15H,3,12-13,16-19H2,1H3,(H,40,45).

What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 734.05 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 177239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).