1-[6-(aminomethyl)-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

C26H22Cl3F2N5O3S — CID 177238330

IUPAC1-[6-(aminomethyl)-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
SMILESNCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H22Cl3F2N5O3S/c27-16-3-1-4-17(28)22(16)40-19-9-20(26(29,30)31)34-23(37)21(19)24(38)35-11-14-7-13(10-32)18(8-15(14)12-35)36-6-2-5-33-25(36)39/h1,3-4,7-9H,2,5-6,10-12,32H2,(H,33,39)(H,34,37)
InChIKeyFXUZQTXHWPJVSE-UHFFFAOYSA-N
MW628.92 g/mol
LogP5.66
Rot. Bonds6

About 1-[6-(aminomethyl)-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-(aminomethyl)-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 177238330) has the molecular formula C26H22Cl3F2N5O3S and a molecular weight of 628.92 g/mol. Its IUPAC name is 1-[6-(aminomethyl)-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-(aminomethyl)-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 CID177238330
Molecular FormulaC26H22Cl3F2N5O3S
Molecular Weight628.92 g/mol
Exact Mass627.05
IUPAC Name1-[6-(aminomethyl)-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
SMILESNCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H22Cl3F2N5O3S/c27-16-3-1-4-17(28)22(16)40-19-9-20(26(29,30)31)34-23(37)21(19)24(38)35-11-14-7-13(10-32)18(8-15(14)12-35)36-6-2-5-33-25(36)39/h1,3-4,7-9H,2,5-6,10-12,32H2,(H,33,39)(H,34,37)
InChIKeyFXUZQTXHWPJVSE-UHFFFAOYSA-N
XLogP5.66
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 55.66
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-(aminomethyl)-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-(aminomethyl)-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 177238330) is 1-[6-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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 NCc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 1-[6-(aminomethyl)-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 FXUZQTXHWPJVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3F2N5O3S/c27-16-3-1-4-17(28)22(16)40-19-9-20(26(29,30)31)34-23(37)21(19)24(38)35-11-14-7-13(10-32)18(8-15(14)12-35)36-6-2-5-33-25(36)39/h1,3-4,7-9H,2,5-6,10-12,32H2,(H,33,39)(H,34,37).
What are the key properties of 1-[6-(aminomethyl)-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-(aminomethyl)-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 628.92 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(aminomethyl)-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 177238330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).