2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

C20H20ClN3O2 — CID 86344936

IUPAC2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C20H20ClN3O2/c1-12(25)23-10-14(11-23)13-6-16(9-22-8-13)24-19(26)17-5-4-15(21)7-18(17)20(24,2)3/h4-9,14H,10-11H2,1-3H3
InChIKeyPODBWRZMAYRBBJ-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.58
Rot. Bonds2

About 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (PubChem CID 86344936) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
PubChem CID86344936
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C20H20ClN3O2/c1-12(25)23-10-14(11-23)13-6-16(9-22-8-13)24-19(26)17-5-4-15(21)7-18(17)20(24,2)3/h4-9,14H,10-11H2,1-3H3
InChIKeyPODBWRZMAYRBBJ-UHFFFAOYSA-N
XLogP3.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (CID 86344936) is 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is CC(=O)N1CC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1.
What is the InChIKey of 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The InChIKey is PODBWRZMAYRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-12(25)23-10-14(11-23)13-6-16(9-22-8-13)24-19(26)17-5-4-15(21)7-18(17)20(24,2)3/h4-9,14H,10-11H2,1-3H3.
What are the key properties of 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one has a molecular weight of 369.85 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 86344936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).