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

C28H25Cl3F2N4O4S — CID 177238382

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one
SMILESCCN1CCCN(c2cc3c(cc2OC)CN(C(=O)c2c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
InChIInChI=1S/C28H25Cl3F2N4O4S/c1-3-35-8-5-9-37(27(35)40)19-10-15-13-36(14-16(15)11-20(19)41-2)26(39)23-21(12-22(28(31,32)33)34-25(23)38)42-24-17(29)6-4-7-18(24)30/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3,(H,34,38)
InChIKeySKPJQSOLGBXVNU-UHFFFAOYSA-N
MW657.95 g/mol
LogP6.94
Rot. Bonds7

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]-3-ethyl-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]-3-ethyl-1,3-diazinan-2-one (PubChem CID 177238382) has the molecular formula C28H25Cl3F2N4O4S and a molecular weight of 657.95 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]-3-ethyl-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]-3-ethyl-1,3-diazinan-2-one
PubChem CID177238382
Molecular FormulaC28H25Cl3F2N4O4S
Molecular Weight657.95 g/mol
Exact Mass656.06
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]-3-ethyl-1,3-diazinan-2-one
SMILESCCN1CCCN(c2cc3c(cc2OC)CN(C(=O)c2c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
InChIInChI=1S/C28H25Cl3F2N4O4S/c1-3-35-8-5-9-37(27(35)40)19-10-15-13-36(14-16(15)11-20(19)41-2)26(39)23-21(12-22(28(31,32)33)34-25(23)38)42-24-17(29)6-4-7-18(24)30/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3,(H,34,38)
InChIKeySKPJQSOLGBXVNU-UHFFFAOYSA-N
XLogP6.94
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.95
LogP ≤ 56.94
H-Bond Donors ≤ 51
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]-3-ethyl-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]-3-ethyl-1,3-diazinan-2-one (CID 177238382) 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]-3-ethyl-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]-3-ethyl-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]-3-ethyl-1,3-diazinan-2-one is CCN1CCCN(c2cc3c(cc2OC)CN(C(=O)c2c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O.
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]-3-ethyl-1,3-diazinan-2-one?
The InChIKey is SKPJQSOLGBXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3F2N4O4S/c1-3-35-8-5-9-37(27(35)40)19-10-15-13-36(14-16(15)11-20(19)41-2)26(39)23-21(12-22(28(31,32)33)34-25(23)38)42-24-17(29)6-4-7-18(24)30/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3,(H,34,38).
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]-3-ethyl-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]-3-ethyl-1,3-diazinan-2-one has a molecular weight of 657.95 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 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]-3-ethyl-1,3-diazinan-2-one is sourced from PubChem (CID 177238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).