3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride

C19H18ClN5O3 — CID 166597718

IUPAC3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride
SMILESCc1ncc2c(c1-c1noc(Cn3c(=O)oc4ccccc43)n1)CCNC2.Cl
InChIInChI=1S/C19H17N5O3.ClH/c1-11-17(13-6-7-20-8-12(13)9-21-11)18-22-16(27-23-18)10-24-14-4-2-3-5-15(14)26-19(24)25;/h2-5,9,20H,6-8,10H2,1H3;1H
InChIKeyXWQLXASSQXGYAP-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.46
Rot. Bonds3

About 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride

3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 166597718) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride
PubChem CID166597718
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride
SMILESCc1ncc2c(c1-c1noc(Cn3c(=O)oc4ccccc43)n1)CCNC2.Cl
InChIInChI=1S/C19H17N5O3.ClH/c1-11-17(13-6-7-20-8-12(13)9-21-11)18-22-16(27-23-18)10-24-14-4-2-3-5-15(14)26-19(24)25;/h2-5,9,20H,6-8,10H2,1H3;1H
InChIKeyXWQLXASSQXGYAP-UHFFFAOYSA-N
XLogP2.46
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride with MolForge

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Related Compounds

5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597715
5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 45210947
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 166597730
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 17392838
5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597784
5-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 28739121
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
CID 166597818
4,6-dimethyl-3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dihydroindol-2-one;hydrochloride
CID 171991722
1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;hydrochloride
CID 166597725
5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597758
5-(3,5-dimethylfuran-2-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597894
5-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154889638

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride (CID 166597718) is 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride is Cc1ncc2c(c1-c1noc(Cn3c(=O)oc4ccccc43)n1)CCNC2.Cl.
What is the InChIKey of 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is XWQLXASSQXGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3.ClH/c1-11-17(13-6-7-20-8-12(13)9-21-11)18-22-16(27-23-18)10-24-14-4-2-3-5-15(14)26-19(24)25;/h2-5,9,20H,6-8,10H2,1H3;1H.
What are the key properties of 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride?
3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 399.84 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 166597718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).