1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one

C29H26Cl3F3N4O4S — CID 177238343

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one
SMILESCCN1CCCN(c2cc3c(c(C)c2OC)CN(C(=O)c2c(Sc4c(Cl)cc(F)cc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
InChIInChI=1S/C29H26Cl3F3N4O4S/c1-4-37-6-5-7-39(28(37)42)20-8-15-12-38(13-17(15)14(2)24(20)43-3)27(41)23-21(11-22(29(32,34)35)36-26(23)40)44-25-18(30)9-16(33)10-19(25)31/h8-11H,4-7,12-13H2,1-3H3,(H,36,40)
InChIKeyXWRWOOGIHWZLEX-UHFFFAOYSA-N
MW689.97 g/mol
LogP7.39
Rot. Bonds7

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one (PubChem CID 177238343) has the molecular formula C29H26Cl3F3N4O4S and a molecular weight of 689.97 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one
PubChem CID177238343
Molecular FormulaC29H26Cl3F3N4O4S
Molecular Weight689.97 g/mol
Exact Mass688.07
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one
SMILESCCN1CCCN(c2cc3c(c(C)c2OC)CN(C(=O)c2c(Sc4c(Cl)cc(F)cc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
InChIInChI=1S/C29H26Cl3F3N4O4S/c1-4-37-6-5-7-39(28(37)42)20-8-15-12-38(13-17(15)14(2)24(20)43-3)27(41)23-21(11-22(29(32,34)35)36-26(23)40)44-25-18(30)9-16(33)10-19(25)31/h8-11H,4-7,12-13H2,1-3H3,(H,36,40)
InChIKeyXWRWOOGIHWZLEX-UHFFFAOYSA-N
XLogP7.39
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.97
LogP ≤ 57.39
H-Bond Donors ≤ 51
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-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one (CID 177238343) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one is CCN1CCCN(c2cc3c(c(C)c2OC)CN(C(=O)c2c(Sc4c(Cl)cc(F)cc4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one?
The InChIKey is XWRWOOGIHWZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3F3N4O4S/c1-4-37-6-5-7-39(28(37)42)20-8-15-12-38(13-17(15)14(2)24(20)43-3)27(41)23-21(11-22(29(32,34)35)36-26(23)40)44-25-18(30)9-16(33)10-19(25)31/h8-11H,4-7,12-13H2,1-3H3,(H,36,40).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one?
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one has a molecular weight of 689.97 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-ethyl-1,3-diazinan-2-one is sourced from PubChem (CID 177238343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).