2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile

C29H24Cl3F2N5O5S — CID 177238352

About 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile

2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile (PubChem CID 177238352) has the molecular formula C29H24Cl3F2N5O5S and a molecular weight of 698.96 g/mol. Its IUPAC name is 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile
• PubChem CID: 177238352
• Molecular Formula: C29H24Cl3F2N5O5S
• Molecular Weight: 698.96 g/mol
• Exact Mass: 697.05
• IUPAC Name: 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile
• SMILES: CNCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)N2Cc3cc(N4CCCOC4=O)c(OC)c(C#N)c3C2)c1Cl
• InChI: InChI=1S/C29H24Cl3F2N5O5S/c1-36-11-14-4-5-18(30)25(23(14)31)45-20-9-21(29(32,33)34)37-26(40)22(20)27(41)38-12-15-8-19(39-6-3-7-44-28(39)42)24(43-2)16(10-35)17(15)13-38/h4-5,8-9,36H,3,6-7,11-13H2,1-2H3,(H,37,40)
• InChIKey: FJHJXLPUYDOXBF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 127.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile?

The IUPAC name of 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile (CID 177238352) is 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile.

What is the SMILES notation for 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile?

The canonical SMILES for 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile is CNCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)N2Cc3cc(N4CCCOC4=O)c(OC)c(C#N)c3C2)c1Cl.

What is the InChIKey of 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile?

The InChIKey is FJHJXLPUYDOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3F2N5O5S/c1-36-11-14-4-5-18(30)25(23(14)31)45-20-9-21(29(32,33)34)37-26(40)22(20)27(41)38-12-15-8-19(39-6-3-7-44-28(39)42)24(43-2)16(10-35)17(15)13-38/h4-5,8-9,36H,3,6-7,11-13H2,1-2H3,(H,37,40).

What are the key properties of 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile?

2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile has a molecular weight of 698.96 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methylaminomethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-4-carbonitrile is sourced from PubChem (CID 177238352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).