1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

C30H26Cl3F3N4O4S — CID 177238426

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (PubChem CID 177238426) has the molecular formula C30H26Cl3F3N4O4S and a molecular weight of 701.98 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
• PubChem CID: 177238426
• Molecular Formula: C30H26Cl3F3N4O4S
• Molecular Weight: 701.98 g/mol
• Exact Mass: 700.07
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
• SMILES: COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C)CN(C(=O)c1c(Sc3c(Cl)cc(F)cc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C30H26Cl3F3N4O4S/c1-14-18-13-38(12-15(18)8-21(25(14)44-2)40-7-3-6-39(29(40)43)17-4-5-17)28(42)24-22(11-23(30(33,35)36)37-27(24)41)45-26-19(31)9-16(34)10-20(26)32/h8-11,17H,3-7,12-13H2,1-2H3,(H,37,41)
• InChIKey: OUFSPBRCQPOFNS-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.98
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?

The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (CID 177238426) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.

What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?

The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C)CN(C(=O)c1c(Sc3c(Cl)cc(F)cc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?

The InChIKey is OUFSPBRCQPOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3F3N4O4S/c1-14-18-13-38(12-15(18)8-21(25(14)44-2)40-7-3-6-39(29(40)43)17-4-5-17)28(42)24-22(11-23(30(33,35)36)37-27(24)41)45-26-19(31)9-16(34)10-20(26)32/h8-11,17H,3-7,12-13H2,1-2H3,(H,37,41).

What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one has a molecular weight of 701.98 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is sourced from PubChem (CID 177238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).