5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one

C30H26Cl3F2N3O4S — CID 177238318

IUPAC5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one
SMILESCOc1c(N2CCCC3(CC3)C2=O)cc2c(c1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H26Cl3F2N3O4S/c1-15-17-14-37(13-16(17)11-20(24(15)42-2)38-10-4-7-29(8-9-29)28(38)41)27(40)23-21(12-22(30(33,34)35)36-26(23)39)43-25-18(31)5-3-6-19(25)32/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,36,39)
InChIKeySTEYBLIRQMVDFQ-UHFFFAOYSA-N
MW668.98 g/mol
LogP7.50
Rot. Bonds6

About 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one

5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one (PubChem CID 177238318) has the molecular formula C30H26Cl3F2N3O4S and a molecular weight of 668.98 g/mol. Its IUPAC name is 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one.

Molecular Properties

Compound Name5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one
PubChem CID177238318
Molecular FormulaC30H26Cl3F2N3O4S
Molecular Weight668.98 g/mol
Exact Mass667.07
IUPAC Name5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one
SMILESCOc1c(N2CCCC3(CC3)C2=O)cc2c(c1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H26Cl3F2N3O4S/c1-15-17-14-37(13-16(17)11-20(24(15)42-2)38-10-4-7-29(8-9-29)28(38)41)27(40)23-21(12-22(30(33,34)35)36-26(23)39)43-25-18(31)5-3-6-19(25)32/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,36,39)
InChIKeySTEYBLIRQMVDFQ-UHFFFAOYSA-N
XLogP7.50
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one?
The IUPAC name of 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one (CID 177238318) is 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one.
What is the SMILES notation for 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one?
The canonical SMILES for 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one is COc1c(N2CCCC3(CC3)C2=O)cc2c(c1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one?
The InChIKey is STEYBLIRQMVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3F2N3O4S/c1-15-17-14-37(13-16(17)11-20(24(15)42-2)38-10-4-7-29(8-9-29)28(38)41)27(40)23-21(12-22(30(33,34)35)36-26(23)39)43-25-18(31)5-3-6-19(25)32/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,36,39).
What are the key properties of 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one?
5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one has a molecular weight of 668.98 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-5-azaspiro[2.5]octan-4-one is sourced from PubChem (CID 177238318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).