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

C28H23Cl3F2N4O3S — CID 177238478

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESO=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCNC3=O)cc(C3CC3)c2C1
InChIInChI=1S/C28H23Cl3F2N4O3S/c29-19-3-1-4-20(30)24(19)41-21-11-22(28(31,32)33)35-25(38)23(21)26(39)36-12-15-9-16(37-8-2-7-34-27(37)40)10-17(14-5-6-14)18(15)13-36/h1,3-4,9-11,14H,2,5-8,12-13H2,(H,34,40)(H,35,38)
InChIKeyKAVSDUSNBWNMLU-UHFFFAOYSA-N
MW639.94 g/mol
LogP7.07
Rot. Bonds6

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (PubChem CID 177238478) has the molecular formula C28H23Cl3F2N4O3S and a molecular weight of 639.94 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
PubChem CID177238478
Molecular FormulaC28H23Cl3F2N4O3S
Molecular Weight639.94 g/mol
Exact Mass638.05
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESO=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCNC3=O)cc(C3CC3)c2C1
InChIInChI=1S/C28H23Cl3F2N4O3S/c29-19-3-1-4-20(30)24(19)41-21-11-22(28(31,32)33)35-25(38)23(21)26(39)36-12-15-9-16(37-8-2-7-34-27(37)40)10-17(14-5-6-14)18(15)13-36/h1,3-4,9-11,14H,2,5-8,12-13H2,(H,34,40)(H,35,38)
InChIKeyKAVSDUSNBWNMLU-UHFFFAOYSA-N
XLogP7.07
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-7-cyclopropyl-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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (CID 177238478) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-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]-7-cyclopropyl-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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCNC3=O)cc(C3CC3)c2C1.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The InChIKey is KAVSDUSNBWNMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3F2N4O3S/c29-19-3-1-4-20(30)24(19)41-21-11-22(28(31,32)33)35-25(38)23(21)26(39)36-12-15-9-16(37-8-2-7-34-27(37)40)10-17(14-5-6-14)18(15)13-36/h1,3-4,9-11,14H,2,5-8,12-13H2,(H,34,40)(H,35,38).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-cyclopropyl-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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one has a molecular weight of 639.94 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-7-cyclopropyl-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 177238478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).