2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one

C22H20ClN3O3 — CID 22163846

IUPAC2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C22H20ClN3O3/c1-13(2)29-12-15(27)11-18-16-5-3-4-6-17(16)22(28)26(18)20-10-8-14-7-9-19(23)24-21(14)25-20/h3-10,13,18H,11-12H2,1-2H3
InChIKeyOXOKYHTVMWYZJW-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.37
Rot. Bonds6

About 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one

2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one (PubChem CID 22163846) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one
PubChem CID22163846
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C22H20ClN3O3/c1-13(2)29-12-15(27)11-18-16-5-3-4-6-17(16)22(28)26(18)20-10-8-14-7-9-19(23)24-21(14)25-20/h3-10,13,18H,11-12H2,1-2H3
InChIKeyOXOKYHTVMWYZJW-UHFFFAOYSA-N
XLogP4.37
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one (CID 22163846) is 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one is CC(C)OCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The InChIKey is OXOKYHTVMWYZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13(2)29-12-15(27)11-18-16-5-3-4-6-17(16)22(28)26(18)20-10-8-14-7-9-19(23)24-21(14)25-20/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one?
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one has a molecular weight of 409.87 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 22163846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).