3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one

C31H29Cl3F2N4O5S — CID 177238333

IUPAC3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one
SMILESCOc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C4CCCNC4)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H29Cl3F2N4O5S/c1-44-22-11-18-15-39(14-17(18)10-21(22)40-8-3-9-45-30(40)43)29(42)25-23(12-24(31(34,35)36)38-28(25)41)46-27-20(32)6-5-19(26(27)33)16-4-2-7-37-13-16/h5-6,10-12,16,37H,2-4,7-9,13-15H2,1H3,(H,38,41)
InChIKeyQHJIWSZHOCFTKK-UHFFFAOYSA-N
MW714.02 g/mol
LogP7.10
Rot. Bonds7

About 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one

3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one (PubChem CID 177238333) has the molecular formula C31H29Cl3F2N4O5S and a molecular weight of 714.02 g/mol. Its IUPAC name is 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one
PubChem CID177238333
Molecular FormulaC31H29Cl3F2N4O5S
Molecular Weight714.02 g/mol
Exact Mass712.09
IUPAC Name3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one
SMILESCOc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C4CCCNC4)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H29Cl3F2N4O5S/c1-44-22-11-18-15-39(14-17(18)10-21(22)40-8-3-9-45-30(40)43)29(42)25-23(12-24(31(34,35)36)38-28(25)41)46-27-20(32)6-5-19(26(27)33)16-4-2-7-37-13-16/h5-6,10-12,16,37H,2-4,7-9,13-15H2,1H3,(H,38,41)
InChIKeyQHJIWSZHOCFTKK-UHFFFAOYSA-N
XLogP7.10
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.02
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one (CID 177238333) is 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one is COc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C4CCCNC4)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one?
The InChIKey is QHJIWSZHOCFTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3F2N4O5S/c1-44-22-11-18-15-39(14-17(18)10-21(22)40-8-3-9-45-30(40)43)29(42)25-23(12-24(31(34,35)36)38-28(25)41)46-27-20(32)6-5-19(26(27)33)16-4-2-7-37-13-16/h5-6,10-12,16,37H,2-4,7-9,13-15H2,1H3,(H,38,41).
What are the key properties of 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one?
3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one has a molecular weight of 714.02 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-piperidin-3-ylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 177238333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).