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

C30H27Cl3F2N4O4S — CID 177238321

IUPAC3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1C(=O)N(C3CC3)CCC1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H27Cl3F2N4O4S/c1-15-8-9-38(18-6-7-18)29(42)39(15)21-10-16-13-37(14-17(16)11-22(21)43-2)28(41)25-23(12-24(30(33,34)35)36-27(25)40)44-26-19(31)4-3-5-20(26)32/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,36,40)
InChIKeyUGTBOLNSIOPOQH-UHFFFAOYSA-N
MW683.99 g/mol
LogP7.47
Rot. Bonds7

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

3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one (PubChem CID 177238321) has the molecular formula C30H27Cl3F2N4O4S and a molecular weight of 683.99 g/mol. Its IUPAC name is 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one
PubChem CID177238321
Molecular FormulaC30H27Cl3F2N4O4S
Molecular Weight683.99 g/mol
Exact Mass682.08
IUPAC Name3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1C(=O)N(C3CC3)CCC1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H27Cl3F2N4O4S/c1-15-8-9-38(18-6-7-18)29(42)39(15)21-10-16-13-37(14-17(16)11-22(21)43-2)28(41)25-23(12-24(30(33,34)35)36-27(25)40)44-26-19(31)4-3-5-20(26)32/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,36,40)
InChIKeyUGTBOLNSIOPOQH-UHFFFAOYSA-N
XLogP7.47
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.99
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one?
The IUPAC name of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one (CID 177238321) is 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one?
The canonical SMILES for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one is COc1cc2c(cc1N1C(=O)N(C3CC3)CCC1C)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one?
The InChIKey is UGTBOLNSIOPOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3F2N4O4S/c1-15-8-9-38(18-6-7-18)29(42)39(15)21-10-16-13-37(14-17(16)11-22(21)43-2)28(41)25-23(12-24(30(33,34)35)36-27(25)40)44-26-19(31)4-3-5-20(26)32/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,36,40).
What are the key properties of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one?
3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one has a molecular weight of 683.99 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1-cyclopropyl-4-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 177238321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).