2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide

C21H19BrN4O3 — CID 19867687

IUPAC2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide
SMILESCCCNC(=O)C(O)C1c2ccccc2C(=O)N1c1ccc2ccc(Br)nc2n1
InChIInChI=1S/C21H19BrN4O3/c1-2-11-23-20(28)18(27)17-13-5-3-4-6-14(13)21(29)26(17)16-10-8-12-7-9-15(22)24-19(12)25-16/h3-10,17-18,27H,2,11H2,1H3,(H,23,28)
InChIKeyLMFPOWQHVBQIQA-UHFFFAOYSA-N
MW455.31 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide

2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide (PubChem CID 19867687) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide
PubChem CID19867687
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide
SMILESCCCNC(=O)C(O)C1c2ccccc2C(=O)N1c1ccc2ccc(Br)nc2n1
InChIInChI=1S/C21H19BrN4O3/c1-2-11-23-20(28)18(27)17-13-5-3-4-6-14(13)21(29)26(17)16-10-8-12-7-9-15(22)24-19(12)25-16/h3-10,17-18,27H,2,11H2,1H3,(H,23,28)
InChIKeyLMFPOWQHVBQIQA-UHFFFAOYSA-N
XLogP2.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide?
The IUPAC name of 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide (CID 19867687) is 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide.
What is the SMILES notation for 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide?
The canonical SMILES for 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide is CCCNC(=O)C(O)C1c2ccccc2C(=O)N1c1ccc2ccc(Br)nc2n1.
What is the InChIKey of 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide?
The InChIKey is LMFPOWQHVBQIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-2-11-23-20(28)18(27)17-13-5-3-4-6-14(13)21(29)26(17)16-10-8-12-7-9-15(22)24-19(12)25-16/h3-10,17-18,27H,2,11H2,1H3,(H,23,28).
What are the key properties of 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide?
2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide has a molecular weight of 455.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-2-hydroxy-N-propylacetamide is sourced from PubChem (CID 19867687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).