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

C33H28Cl3F2N5O3S — CID 177238592

IUPAC1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-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(CNCc3ccccc3)c(N3CCCNC3=O)cc2C1
InChIInChI=1S/C33H28Cl3F2N5O3S/c34-23-8-4-9-24(35)29(23)47-26-14-27(33(36,37)38)41-30(44)28(26)31(45)42-17-21-12-20(16-39-15-19-6-2-1-3-7-19)25(13-22(21)18-42)43-11-5-10-40-32(43)46/h1-4,6-9,12-14,39H,5,10-11,15-18H2,(H,40,46)(H,41,44)
InChIKeyFAIJOGUTCRKXHD-UHFFFAOYSA-N
MW719.04 g/mol
LogP7.49
Rot. Bonds9

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

1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (PubChem CID 177238592) has the molecular formula C33H28Cl3F2N5O3S and a molecular weight of 719.04 g/mol. Its IUPAC name is 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
PubChem CID177238592
Molecular FormulaC33H28Cl3F2N5O3S
Molecular Weight719.04 g/mol
Exact Mass717.09
IUPAC Name1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-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(CNCc3ccccc3)c(N3CCCNC3=O)cc2C1
InChIInChI=1S/C33H28Cl3F2N5O3S/c34-23-8-4-9-24(35)29(23)47-26-14-27(33(36,37)38)41-30(44)28(26)31(45)42-17-21-12-20(16-39-15-19-6-2-1-3-7-19)25(13-22(21)18-42)43-11-5-10-40-32(43)46/h1-4,6-9,12-14,39H,5,10-11,15-18H2,(H,40,46)(H,41,44)
InChIKeyFAIJOGUTCRKXHD-UHFFFAOYSA-N
XLogP7.49
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 57.49
H-Bond Donors ≤ 53
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-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (CID 177238592) is 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-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(CNCc3ccccc3)c(N3CCCNC3=O)cc2C1.
What is the InChIKey of 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The InChIKey is FAIJOGUTCRKXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3F2N5O3S/c34-23-8-4-9-24(35)29(23)47-26-14-27(33(36,37)38)41-30(44)28(26)31(45)42-17-21-12-20(16-39-15-19-6-2-1-3-7-19)25(13-22(21)18-42)43-11-5-10-40-32(43)46/h1-4,6-9,12-14,39H,5,10-11,15-18H2,(H,40,46)(H,41,44).
What are the key properties of 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one has a molecular weight of 719.04 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(benzylamino)methyl]-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 177238592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).