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

C27H23Cl3F2N4O3S — CID 177239698

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

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-2-one (PubChem CID 177239698) has the molecular formula C27H23Cl3F2N4O3S and a molecular weight of 627.93 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]-1,3-diazocan-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]-1,3-diazocan-2-one
• PubChem CID: 177239698
• Molecular Formula: C27H23Cl3F2N4O3S
• Molecular Weight: 627.93 g/mol
• Exact Mass: 626.05
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-2-one
• SMILES: O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3CCCCCNC3=O)cc2C1
• InChI: InChI=1S/C27H23Cl3F2N4O3S/c28-18-5-4-6-19(29)23(18)40-20-12-21(27(30,31)32)34-24(37)22(20)25(38)35-13-15-7-8-17(11-16(15)14-35)36-10-3-1-2-9-33-26(36)39/h4-8,11-12H,1-3,9-10,13-14H2,(H,33,39)(H,34,37)
• InChIKey: DXJWMHKMVOKHJP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-1,3-diazocan-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]-1,3-diazocan-2-one (CID 177239698) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-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]-1,3-diazocan-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]-1,3-diazocan-2-one is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3CCCCCNC3=O)cc2C1.

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]-1,3-diazocan-2-one?

The InChIKey is DXJWMHKMVOKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3F2N4O3S/c28-18-5-4-6-19(29)23(18)40-20-12-21(27(30,31)32)34-24(37)22(20)25(38)35-13-15-7-8-17(11-16(15)14-35)36-10-3-1-2-9-33-26(36)39/h4-8,11-12H,1-3,9-10,13-14H2,(H,33,39)(H,34,37).

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]-1,3-diazocan-2-one?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazocan-2-one has a molecular weight of 627.93 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1,3-diazocan-2-one is sourced from PubChem (CID 177239698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).