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

C29H24Cl3F2N3O6S — CID 177238383

IUPAC3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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(C4COC4)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C29H24Cl3F2N3O6S/c1-41-20-8-15-11-36(10-14(15)7-19(20)37-5-2-6-43-28(37)40)27(39)23-21(9-22(29(32,33)34)35-26(23)38)44-25-18(30)4-3-17(24(25)31)16-12-42-13-16/h3-4,7-9,16H,2,5-6,10-13H2,1H3,(H,35,38)
InChIKeyCGHSPXNXJABVAA-UHFFFAOYSA-N
MW686.95 g/mol
LogP6.75
Rot. Bonds7

About 3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one (PubChem CID 177238383) has the molecular formula C29H24Cl3F2N3O6S and a molecular weight of 686.95 g/mol. Its IUPAC name is 3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one
PubChem CID177238383
Molecular FormulaC29H24Cl3F2N3O6S
Molecular Weight686.95 g/mol
Exact Mass685.04
IUPAC Name3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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(C4COC4)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C29H24Cl3F2N3O6S/c1-41-20-8-15-11-36(10-14(15)7-19(20)37-5-2-6-43-28(37)40)27(39)23-21(9-22(29(32,33)34)35-26(23)38)44-25-18(30)4-3-17(24(25)31)16-12-42-13-16/h3-4,7-9,16H,2,5-6,10-13H2,1H3,(H,35,38)
InChIKeyCGHSPXNXJABVAA-UHFFFAOYSA-N
XLogP6.75
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 56.75
H-Bond Donors ≤ 51
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-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one (CID 177238383) is 3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]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(C4COC4)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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one?
The InChIKey is CGHSPXNXJABVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3F2N3O6S/c1-41-20-8-15-11-36(10-14(15)7-19(20)37-5-2-6-43-28(37)40)27(39)23-21(9-22(29(32,33)34)35-26(23)38)44-25-18(30)4-3-17(24(25)31)16-12-42-13-16/h3-4,7-9,16H,2,5-6,10-13H2,1H3,(H,35,38).
What are the key properties of 3-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one has a molecular weight of 686.95 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 177238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).