2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

C18H18ClN3O2 — CID 163939597

IUPAC2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CNC2)c1
InChIInChI=1S/C18H18ClN3O2/c1-18(2)16-5-11(19)3-4-15(16)17(23)22(18)12-6-13(8-20-7-12)24-14-9-21-10-14/h3-8,14,21H,9-10H2,1-2H3
InChIKeyRPVZQRBDYAFUOD-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.98
Rot. Bonds3

About 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (PubChem CID 163939597) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
PubChem CID163939597
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CNC2)c1
InChIInChI=1S/C18H18ClN3O2/c1-18(2)16-5-11(19)3-4-15(16)17(23)22(18)12-6-13(8-20-7-12)24-14-9-21-10-14/h3-8,14,21H,9-10H2,1-2H3
InChIKeyRPVZQRBDYAFUOD-UHFFFAOYSA-N
XLogP2.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (CID 163939597) is 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CNC2)c1.
What is the InChIKey of 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The InChIKey is RPVZQRBDYAFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-18(2)16-5-11(19)3-4-15(16)17(23)22(18)12-6-13(8-20-7-12)24-14-9-21-10-14/h3-8,14,21H,9-10H2,1-2H3.
What are the key properties of 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one has a molecular weight of 343.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 163939597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).