4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one

C18H17ClF2N2O2 — CID 130389310

IUPAC4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESCc1cc(C(C)N2Cc3c(Cl)cccc3C2=O)cnc1OCC(F)F
InChIInChI=1S/C18H17ClF2N2O2/c1-10-6-12(7-22-17(10)25-9-16(20)21)11(2)23-8-14-13(18(23)24)4-3-5-15(14)19/h3-7,11,16H,8-9H2,1-2H3
InChIKeyBNFUYBYPVIEHMY-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.40
Rot. Bonds5

About 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one

4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one (PubChem CID 130389310) has the molecular formula C18H17ClF2N2O2 and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one
PubChem CID130389310
Molecular FormulaC18H17ClF2N2O2
Molecular Weight366.80 g/mol
Exact Mass366.09
IUPAC Name4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESCc1cc(C(C)N2Cc3c(Cl)cccc3C2=O)cnc1OCC(F)F
InChIInChI=1S/C18H17ClF2N2O2/c1-10-6-12(7-22-17(10)25-9-16(20)21)11(2)23-8-14-13(18(23)24)4-3-5-15(14)19/h3-7,11,16H,8-9H2,1-2H3
InChIKeyBNFUYBYPVIEHMY-UHFFFAOYSA-N
XLogP4.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one (CID 130389310) is 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one is Cc1cc(C(C)N2Cc3c(Cl)cccc3C2=O)cnc1OCC(F)F.
What is the InChIKey of 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The InChIKey is BNFUYBYPVIEHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O2/c1-10-6-12(7-22-17(10)25-9-16(20)21)11(2)23-8-14-13(18(23)24)4-3-5-15(14)19/h3-7,11,16H,8-9H2,1-2H3.
What are the key properties of 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one?
4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one has a molecular weight of 366.80 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 130389310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).