2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

C28H22Cl3F2N5O5S — CID 177238724

IUPAC2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2cc(O)c(N3CCCOC3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(CN)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C28H22Cl3F2N5O5S/c29-16-3-2-13(11-35)23(30)24(16)44-20-10-21(28(31,32)33)36-25(40)22(20)26(41)38-12-14-8-18(37-6-1-7-43-27(37)42)19(39)9-15(14)17(38)4-5-34/h2-3,8-10,17,39H,1,4,6-7,11-12,35H2,(H,36,40)
InChIKeyUMQXGSOXZPLEMH-UHFFFAOYSA-N
MW684.94 g/mol
LogP6.24
Rot. Bonds7

About 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238724) has the molecular formula C28H22Cl3F2N5O5S and a molecular weight of 684.94 g/mol. Its IUPAC name is 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238724
Molecular FormulaC28H22Cl3F2N5O5S
Molecular Weight684.94 g/mol
Exact Mass683.04
IUPAC Name2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2cc(O)c(N3CCCOC3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(CN)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C28H22Cl3F2N5O5S/c29-16-3-2-13(11-35)23(30)24(16)44-20-10-21(28(31,32)33)36-25(40)22(20)26(41)38-12-14-8-18(37-6-1-7-43-27(37)42)19(39)9-15(14)17(38)4-5-34/h2-3,8-10,17,39H,1,4,6-7,11-12,35H2,(H,36,40)
InChIKeyUMQXGSOXZPLEMH-UHFFFAOYSA-N
XLogP6.24
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.94
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238724) is 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is N#CCC1c2cc(O)c(N3CCCOC3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(CN)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is UMQXGSOXZPLEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3F2N5O5S/c29-16-3-2-13(11-35)23(30)24(16)44-20-10-21(28(31,32)33)36-25(40)22(20)26(41)38-12-14-8-18(37-6-1-7-43-27(37)42)19(39)9-15(14)17(38)4-5-34/h2-3,8-10,17,39H,1,4,6-7,11-12,35H2,(H,36,40).
What are the key properties of 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 684.94 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).