[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate

C20H16ClN3O3 — CID 57243056

IUPAC[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate
SMILESCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C20H16ClN3O3/c1-2-5-17(25)27-20-14-7-4-3-6-13(14)19(26)24(20)16-11-9-12-8-10-15(21)22-18(12)23-16/h3-4,6-11,20H,2,5H2,1H3
InChIKeyWQFBIRPJXKVZHK-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.29
Rot. Bonds4

About [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate

[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate (PubChem CID 57243056) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate.

Molecular Properties

Compound Name[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate
PubChem CID57243056
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate
SMILESCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C20H16ClN3O3/c1-2-5-17(25)27-20-14-7-4-3-6-13(14)19(26)24(20)16-11-9-12-8-10-15(21)22-18(12)23-16/h3-4,6-11,20H,2,5H2,1H3
InChIKeyWQFBIRPJXKVZHK-UHFFFAOYSA-N
XLogP4.29
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.29
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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Related Compounds

[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] N,N-diethylcarbamate
CID 22754741
[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 21422088
N-[4-[[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]oxy]butyl]acetamide
CID 19867677
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-oxo-3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 22163846
2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one
CID 19867671
2-hydroxy-2-[2-(7-methyl-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl]-N-propylacetamide
CID 19867647
[(7R)-6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate
CID 76961636
2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid
CID 21288073
N-(7-chloro-1,8-naphthyridin-2-yl)butanamide
CID 102404571
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate
CID 22754762
2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one
CID 14209194
bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one
CID 70374062

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate?
The IUPAC name of [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate (CID 57243056) is [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate.
What is the SMILES notation for [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate?
The canonical SMILES for [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate is CCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate?
The InChIKey is WQFBIRPJXKVZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-2-5-17(25)27-20-14-7-4-3-6-13(14)19(26)24(20)16-11-9-12-8-10-15(21)22-18(12)23-16/h3-4,6-11,20H,2,5H2,1H3.
What are the key properties of [2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate?
[2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxo-1H-isoindol-1-yl] butanoate has a molecular weight of 381.82 g/mol, XLogP of 4.29, 4 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-oxo-1H-isoindol-1-yl] butanoate is sourced from PubChem (CID 57243056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).