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

C26H21Cl3F2N4O4S — CID 177238646

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H21Cl3F2N4O4S/c1-39-18-9-14-12-34(11-13(14)8-17(18)35-7-3-6-32-25(35)38)24(37)21-19(10-20(26(29,30)31)33-23(21)36)40-22-15(27)4-2-5-16(22)28/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,32,38)(H,33,36)
InChIKeyOQCFBVLPBIDURT-UHFFFAOYSA-N
MW629.90 g/mol
LogP6.21
Rot. Bonds6

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (PubChem CID 177238646) has the molecular formula C26H21Cl3F2N4O4S and a molecular weight of 629.90 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
PubChem CID177238646
Molecular FormulaC26H21Cl3F2N4O4S
Molecular Weight629.90 g/mol
Exact Mass628.03
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H21Cl3F2N4O4S/c1-39-18-9-14-12-34(11-13(14)8-17(18)35-7-3-6-32-25(35)38)24(37)21-19(10-20(26(29,30)31)33-23(21)36)40-22-15(27)4-2-5-16(22)28/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,32,38)(H,33,36)
InChIKeyOQCFBVLPBIDURT-UHFFFAOYSA-N
XLogP6.21
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.90
LogP ≤ 56.21
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-methoxy-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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (CID 177238646) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-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-methoxy-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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is COc1cc2c(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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The InChIKey is OQCFBVLPBIDURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3F2N4O4S/c1-39-18-9-14-12-34(11-13(14)8-17(18)35-7-3-6-32-25(35)38)24(37)21-19(10-20(26(29,30)31)33-23(21)36)40-22-15(27)4-2-5-16(22)28/h2,4-5,8-10H,3,6-7,11-12H2,1H3,(H,32,38)(H,33,36).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one has a molecular weight of 629.90 g/mol, XLogP of 6.21, 6 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-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 177238646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).