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

C27H23Cl3F2N4O4S — CID 177238574

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H23Cl3F2N4O4S/c1-40-13-16-8-14-11-35(12-15(14)9-19(16)36-7-3-6-33-26(36)39)25(38)22-20(10-21(27(30,31)32)34-24(22)37)41-23-17(28)4-2-5-18(23)29/h2,4-5,8-10H,3,6-7,11-13H2,1H3,(H,33,39)(H,34,37)
InChIKeyKDAKQOPJXVFVNQ-UHFFFAOYSA-N
MW643.93 g/mol
LogP6.34
Rot. Bonds7

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

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (PubChem CID 177238574) has the molecular formula C27H23Cl3F2N4O4S and a molecular weight of 643.93 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
PubChem CID177238574
Molecular FormulaC27H23Cl3F2N4O4S
Molecular Weight643.93 g/mol
Exact Mass642.05
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H23Cl3F2N4O4S/c1-40-13-16-8-14-11-35(12-15(14)9-19(16)36-7-3-6-33-26(36)39)25(38)22-20(10-21(27(30,31)32)34-24(22)37)41-23-17(28)4-2-5-18(23)29/h2,4-5,8-10H,3,6-7,11-13H2,1H3,(H,33,39)(H,34,37)
InChIKeyKDAKQOPJXVFVNQ-UHFFFAOYSA-N
XLogP6.34
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.93
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (CID 177238574) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-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]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is COCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The InChIKey is KDAKQOPJXVFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3F2N4O4S/c1-40-13-16-8-14-11-35(12-15(14)9-19(16)36-7-3-6-33-26(36)39)25(38)22-20(10-21(27(30,31)32)34-24(22)37)41-23-17(28)4-2-5-18(23)29/h2,4-5,8-10H,3,6-7,11-13H2,1H3,(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]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one has a molecular weight of 643.93 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 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-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 177238574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).