1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

C29H25Cl3F2N4O4S — CID 177239347

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C29H25Cl3F2N4O4S/c1-14-17-13-36(12-15(17)10-20(24(14)39)38-9-3-8-37(28(38)42)16-6-7-16)27(41)23-21(11-22(29(32,33)34)35-26(23)40)43-25-18(30)4-2-5-19(25)31/h2,4-5,10-11,16,39H,3,6-9,12-13H2,1H3,(H,35,40)
InChIKeyJXVVPGFKALFWDX-UHFFFAOYSA-N
MW669.97 g/mol
LogP7.09
Rot. Bonds6

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (PubChem CID 177239347) has the molecular formula C29H25Cl3F2N4O4S and a molecular weight of 669.97 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
PubChem CID177239347
Molecular FormulaC29H25Cl3F2N4O4S
Molecular Weight669.97 g/mol
Exact Mass668.06
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C29H25Cl3F2N4O4S/c1-14-17-13-36(12-15(17)10-20(24(14)39)38-9-3-8-37(28(38)42)16-6-7-16)27(41)23-21(11-22(29(32,33)34)35-26(23)40)43-25-18(30)4-2-5-19(25)31/h2,4-5,10-11,16,39H,3,6-9,12-13H2,1H3,(H,35,40)
InChIKeyJXVVPGFKALFWDX-UHFFFAOYSA-N
XLogP7.09
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 57.09
H-Bond Donors ≤ 52
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-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (CID 177239347) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is Cc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The InChIKey is JXVVPGFKALFWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3F2N4O4S/c1-14-17-13-36(12-15(17)10-20(24(14)39)38-9-3-8-37(28(38)42)16-6-7-16)27(41)23-21(11-22(29(32,33)34)35-26(23)40)43-25-18(30)4-2-5-19(25)31/h2,4-5,10-11,16,39H,3,6-9,12-13H2,1H3,(H,35,40).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one has a molecular weight of 669.97 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 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-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is sourced from PubChem (CID 177239347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).