2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide

C27H21Cl3F2N4O6S — CID 177238356

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide
SMILESCOc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C(N)=O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H21Cl3F2N4O6S/c1-41-17-8-13-11-35(10-12(13)7-16(17)36-5-2-6-42-26(36)40)25(39)20-18(9-19(27(30,31)32)34-24(20)38)43-22-15(28)4-3-14(21(22)29)23(33)37/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,33,37)(H,34,38)
InChIKeyRVAAGQZFVFVTRR-UHFFFAOYSA-N
MW673.91 g/mol
LogP5.73
Rot. Bonds7

About 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide (PubChem CID 177238356) has the molecular formula C27H21Cl3F2N4O6S and a molecular weight of 673.91 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide
PubChem CID177238356
Molecular FormulaC27H21Cl3F2N4O6S
Molecular Weight673.91 g/mol
Exact Mass672.02
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide
SMILESCOc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C(N)=O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H21Cl3F2N4O6S/c1-41-17-8-13-11-35(10-12(13)7-16(17)36-5-2-6-42-26(36)40)25(39)20-18(9-19(27(30,31)32)34-24(20)38)43-22-15(28)4-3-14(21(22)29)23(33)37/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,33,37)(H,34,38)
InChIKeyRVAAGQZFVFVTRR-UHFFFAOYSA-N
XLogP5.73
TPSA135.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide (CID 177238356) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide is COc1cc2c(cc1N1CCCOC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(C(N)=O)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide?
The InChIKey is RVAAGQZFVFVTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3F2N4O6S/c1-41-17-8-13-11-35(10-12(13)7-16(17)36-5-2-6-42-26(36)40)25(39)20-18(9-19(27(30,31)32)34-24(20)38)43-22-15(28)4-3-14(21(22)29)23(33)37/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,33,37)(H,34,38).
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide has a molecular weight of 673.91 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[5-methoxy-6-(2-oxo-1,3-oxazinan-3-yl)-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide is sourced from PubChem (CID 177238356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).